============================================================================= 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 1.085 4.846 3.162 -99.200 -91.000 PHE 4 1.000 4.294 0.988 -0.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA55 TYR 1 HA 0.04 -0.01 0.16 -0.75 4.56 3.99 1plwA55 TYR 1 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 1plwA55 TYR 1 HB3 0.03 -0.12 -0.02 -0.04 2.98 2.83 1plwA55 TYR 1 HD2 0.15 -0.04 0.05 -0.04 7.15 7.26 1plwA55 TYR 1 HE2 0.18 0.03 0.03 -0.04 6.85 7.05 1plwA55 GLY 2 H -0.70 0.08 0.08 -0.55 8.43 7.35 1plwA55 GLY 2 HA2 -0.05 0.08 0.33 -0.51 4.01 3.87 1plwA55 GLY 2 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 1plwA55 GLY 3 H 0.29 -0.09 -0.47 -0.55 8.43 7.62 1plwA55 GLY 3 HA2 0.01 -0.05 0.23 -0.51 4.01 3.70 1plwA55 GLY 3 HA3 0.05 0.18 0.44 -0.51 4.01 4.17 1plwA55 PHE 4 H -0.17 -0.12 0.04 -0.55 8.34 7.53 1plwA55 PHE 4 HA 0.03 0.28 0.87 -0.75 4.62 5.04 1plwA55 PHE 4 HB2 0.03 0.03 -0.02 -0.04 3.15 3.15 1plwA55 PHE 4 HB3 0.04 0.02 -0.10 -0.04 3.06 2.99 1plwA55 PHE 4 HD2 0.10 -0.00 -0.12 -0.04 7.28 7.21 1plwA55 PHE 4 HE2 0.17 0.01 -0.00 -0.04 7.38 7.52 1plwA55 PHE 4 HZ 0.03 0.03 0.01 -0.04 7.32 7.34 1plwA55 MET 5 H -1.36 -0.13 0.04 -0.55 8.47 6.47 1plwA55 MET 5 HA -0.10 0.26 0.56 -0.75 4.52 4.48 1plwA55 MET 5 HB2 -0.21 0.05 0.06 -0.04 2.15 2.01 1plwA55 MET 5 HB3 -0.20 0.04 0.01 -0.04 2.03 1.83 1plwA55 MET 5 HG2 -0.48 0.05 0.03 -0.04 2.63 2.19 1plwA55 MET 5 HG3 -2.27 -0.12 0.09 -0.04 2.56 0.22 1plwA55 MET 5 HE3 -0.40 -0.01 0.01 -0.04 2.10 1.65