============================================================================= 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 -0.265 2.985 2.381 -99.200 -91.000 PHE 4 1.000 3.829 1.183 -0.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA50 TYR 1 HA 0.03 -0.01 0.18 -0.75 4.56 4.00 1plwA50 TYR 1 HB2 -0.01 0.07 0.06 -0.04 3.06 3.14 1plwA50 TYR 1 HB3 -0.03 -0.05 -0.02 -0.04 2.98 2.84 1plwA50 TYR 1 HD2 -0.07 -0.04 0.04 -0.04 7.15 7.04 1plwA50 TYR 1 HE2 -0.25 0.01 0.04 -0.04 6.85 6.61 1plwA50 GLY 2 H -1.09 0.10 0.09 -0.55 8.43 6.99 1plwA50 GLY 2 HA2 -0.07 0.12 0.35 -0.51 4.01 3.90 1plwA50 GLY 2 HA3 -0.08 -0.03 0.30 -0.51 4.01 3.69 1plwA50 GLY 3 H 0.14 -0.04 -0.46 -0.55 8.43 7.52 1plwA50 GLY 3 HA2 0.03 -0.05 0.21 -0.51 4.01 3.69 1plwA50 GLY 3 HA3 0.05 0.17 0.33 -0.51 4.01 4.05 1plwA50 PHE 4 H -0.32 -0.12 -0.09 -0.55 8.34 7.26 1plwA50 PHE 4 HA 0.02 0.30 0.87 -0.75 4.62 5.06 1plwA50 PHE 4 HB2 0.01 0.04 -0.03 -0.04 3.15 3.14 1plwA50 PHE 4 HB3 -0.01 0.08 -0.12 -0.04 3.06 2.97 1plwA50 PHE 4 HD2 -0.03 0.03 -0.19 -0.04 7.28 7.04 1plwA50 PHE 4 HE2 -0.05 0.02 0.00 -0.04 7.38 7.30 1plwA50 PHE 4 HZ 0.19 0.04 0.01 -0.04 7.32 7.51 1plwA50 MET 5 H -1.27 -0.06 0.01 -0.55 8.47 6.60 1plwA50 MET 5 HA -0.00 0.25 0.52 -0.75 4.52 4.54 1plwA50 MET 5 HB2 -0.06 0.06 0.05 -0.04 2.15 2.16 1plwA50 MET 5 HB3 -0.10 0.01 0.01 -0.04 2.03 1.90 1plwA50 MET 5 HG2 -0.89 -0.12 0.07 -0.04 2.63 1.65 1plwA50 MET 5 HG3 -0.28 0.05 0.03 -0.04 2.56 2.32 1plwA50 MET 5 HE3 0.08 0.01 0.01 -0.04 2.10 2.16