============================================================================= 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 1.251 2.996 3.044 -99.200 -91.000 PHE 4 1.000 3.976 2.767 -1.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA66 TYR 1 HA -0.05 -0.03 0.17 -0.75 4.56 3.89 1plwA66 TYR 1 HB2 -0.05 0.05 0.05 -0.04 3.06 3.08 1plwA66 TYR 1 HB3 -0.11 -0.02 -0.04 -0.04 2.98 2.77 1plwA66 TYR 1 HD2 -0.09 0.02 0.04 -0.04 7.15 7.07 1plwA66 TYR 1 HE2 0.14 0.02 0.04 -0.04 6.85 7.01 1plwA66 GLY 2 H -1.40 0.08 0.08 -0.55 8.43 6.64 1plwA66 GLY 2 HA2 -0.41 0.10 0.35 -0.51 4.01 3.55 1plwA66 GLY 2 HA3 -1.24 -0.04 0.30 -0.51 4.01 2.52 1plwA66 GLY 3 H -0.86 -0.05 -0.23 -0.55 8.43 6.74 1plwA66 GLY 3 HA2 -0.17 -0.08 0.24 -0.51 4.01 3.49 1plwA66 GLY 3 HA3 -0.23 0.23 0.44 -0.51 4.01 3.94 1plwA66 PHE 4 H -0.62 -0.05 0.04 -0.55 8.34 7.16 1plwA66 PHE 4 HA -0.00 0.29 0.78 -0.75 4.62 4.93 1plwA66 PHE 4 HB2 0.02 0.02 -0.09 -0.04 3.15 3.06 1plwA66 PHE 4 HB3 -0.01 0.07 0.03 -0.04 3.06 3.10 1plwA66 PHE 4 HD2 0.02 0.06 -0.06 -0.04 7.28 7.25 1plwA66 PHE 4 HE2 -0.10 0.05 -0.00 -0.04 7.38 7.29 1plwA66 PHE 4 HZ -0.43 0.02 0.04 -0.04 7.32 6.91 1plwA66 MET 5 H 0.17 -0.10 -0.02 -0.55 8.47 7.97 1plwA66 MET 5 HA 0.12 0.15 0.25 -0.75 4.52 4.28 1plwA66 MET 5 HB2 0.08 0.04 0.04 -0.04 2.15 2.26 1plwA66 MET 5 HB3 0.08 0.05 0.05 -0.04 2.03 2.18 1plwA66 MET 5 HG2 0.15 0.06 0.02 -0.04 2.63 2.82 1plwA66 MET 5 HG3 0.31 -0.11 0.04 -0.04 2.56 2.76 1plwA66 MET 5 HE3 0.07 -0.03 0.03 -0.04 2.10 2.12