============================================================================= 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 0.734 5.228 2.721 -99.200 -91.000 PHE 4 1.000 3.786 1.144 -0.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA73 TYR 1 HA 0.05 0.00 0.16 -0.75 4.56 4.02 1plwA73 TYR 1 HB2 0.05 0.06 0.07 -0.04 3.06 3.20 1plwA73 TYR 1 HB3 0.08 -0.14 -0.01 -0.04 2.98 2.88 1plwA73 TYR 1 HD2 0.24 -0.04 0.05 -0.04 7.15 7.36 1plwA73 TYR 1 HE2 0.12 0.03 0.03 -0.04 6.85 7.00 1plwA73 GLY 2 H -0.77 0.10 0.08 -0.55 8.43 7.29 1plwA73 GLY 2 HA2 -0.07 0.08 0.32 -0.51 4.01 3.83 1plwA73 GLY 2 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.70 1plwA73 GLY 3 H 0.33 -0.08 -0.60 -0.55 8.43 7.53 1plwA73 GLY 3 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 1plwA73 GLY 3 HA3 0.08 0.18 0.48 -0.51 4.01 4.24 1plwA73 PHE 4 H 0.15 -0.07 0.02 -0.55 8.34 7.88 1plwA73 PHE 4 HA 0.03 0.29 0.87 -0.75 4.62 5.06 1plwA73 PHE 4 HB2 0.04 0.03 -0.02 -0.04 3.15 3.16 1plwA73 PHE 4 HB3 0.04 0.04 -0.11 -0.04 3.06 3.00 1plwA73 PHE 4 HD2 0.11 -0.03 -0.09 -0.04 7.28 7.23 1plwA73 PHE 4 HE2 0.22 0.01 -0.00 -0.04 7.38 7.56 1plwA73 PHE 4 HZ 0.03 0.03 0.00 -0.04 7.32 7.35 1plwA73 MET 5 H -1.13 -0.06 0.03 -0.55 8.47 6.76 1plwA73 MET 5 HA -0.25 0.15 0.25 -0.75 4.52 3.93 1plwA73 MET 5 HB2 -0.48 -0.01 0.07 -0.04 2.15 1.69 1plwA73 MET 5 HB3 -0.27 0.06 0.06 -0.04 2.03 1.83 1plwA73 MET 5 HG2 -2.13 -0.09 0.04 -0.04 2.63 0.41 1plwA73 MET 5 HG3 -0.44 0.04 0.02 -0.04 2.56 2.13 1plwA73 MET 5 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04