============================================================================= 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 -2.398 3.275 1.200 -99.200 -91.000 PHE 4 1.000 3.849 1.197 -0.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA23 TYR 1 HA 0.38 -0.13 0.20 -0.75 4.56 4.26 1plwA23 TYR 1 HB2 0.09 0.03 0.06 -0.04 3.06 3.19 1plwA23 TYR 1 HB3 0.07 0.05 -0.05 -0.04 2.98 3.01 1plwA23 TYR 1 HD2 0.03 0.07 -0.01 -0.04 7.15 7.20 1plwA23 TYR 1 HE2 -0.04 0.06 -0.01 -0.04 6.85 6.82 1plwA23 GLY 2 H -1.08 -0.03 0.13 -0.55 8.43 6.90 1plwA23 GLY 2 HA2 -0.00 0.06 0.32 -0.51 4.01 3.87 1plwA23 GLY 2 HA3 -0.01 0.18 0.54 -0.51 4.01 4.22 1plwA23 GLY 3 H -0.46 -0.12 0.15 -0.55 8.43 7.45 1plwA23 GLY 3 HA2 -0.35 0.04 0.30 -0.51 4.01 3.48 1plwA23 GLY 3 HA3 -0.14 0.28 0.96 -0.51 4.01 4.60 1plwA23 PHE 4 H -0.34 -0.14 0.15 -0.55 8.34 7.46 1plwA23 PHE 4 HA -0.07 0.27 0.90 -0.75 4.62 4.97 1plwA23 PHE 4 HB2 -0.05 0.04 -0.00 -0.04 3.15 3.10 1plwA23 PHE 4 HB3 -0.08 0.04 -0.08 -0.04 3.06 2.91 1plwA23 PHE 4 HD2 -0.10 -0.05 -0.11 -0.04 7.28 6.98 1plwA23 PHE 4 HE2 -0.02 0.04 -0.00 -0.04 7.38 7.36 1plwA23 PHE 4 HZ 0.03 0.05 0.01 -0.04 7.32 7.37 1plwA23 MET 5 H -1.48 -0.12 0.07 -0.55 8.47 6.39 1plwA23 MET 5 HA -0.24 0.17 0.27 -0.75 4.52 3.97 1plwA23 MET 5 HB2 -0.62 -0.05 0.11 -0.04 2.15 1.54 1plwA23 MET 5 HB3 -0.25 0.06 0.07 -0.04 2.03 1.87 1plwA23 MET 5 HG2 -0.41 0.03 -0.01 -0.04 2.63 2.19 1plwA23 MET 5 HG3 -1.09 -0.02 0.05 -0.04 2.56 1.46 1plwA23 MET 5 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06