============================================================================= 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 -0.100 3.274 2.981 -99.200 -91.000 PHE 4 1.000 4.107 1.145 -0.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA65 TYR 1 HA 0.03 -0.02 0.17 -0.75 4.56 3.98 1plwA65 TYR 1 HB2 -0.01 0.06 0.06 -0.04 3.06 3.13 1plwA65 TYR 1 HB3 -0.02 -0.07 -0.03 -0.04 2.98 2.82 1plwA65 TYR 1 HD2 -0.04 -0.07 0.06 -0.04 7.15 7.05 1plwA65 TYR 1 HE2 0.06 0.02 0.04 -0.04 6.85 6.92 1plwA65 GLY 2 H -0.82 0.08 0.09 -0.55 8.43 7.24 1plwA65 GLY 2 HA2 -0.01 0.12 0.36 -0.51 4.01 3.97 1plwA65 GLY 2 HA3 0.06 -0.04 0.30 -0.51 4.01 3.82 1plwA65 GLY 3 H 0.26 -0.05 -0.35 -0.55 8.43 7.75 1plwA65 GLY 3 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 1plwA65 GLY 3 HA3 0.06 0.15 0.33 -0.51 4.01 4.04 1plwA65 PHE 4 H -0.28 -0.15 -0.07 -0.55 8.34 7.29 1plwA65 PHE 4 HA 0.03 0.28 0.87 -0.75 4.62 5.04 1plwA65 PHE 4 HB2 0.02 0.02 -0.02 -0.04 3.15 3.13 1plwA65 PHE 4 HB3 0.02 0.07 -0.12 -0.04 3.06 2.98 1plwA65 PHE 4 HD2 0.03 0.02 -0.18 -0.04 7.28 7.10 1plwA65 PHE 4 HE2 0.10 0.00 -0.00 -0.04 7.38 7.44 1plwA65 PHE 4 HZ 0.15 0.02 0.01 -0.04 7.32 7.47 1plwA65 MET 5 H -1.30 -0.13 0.02 -0.55 8.47 6.51 1plwA65 MET 5 HA -0.03 0.28 0.62 -0.75 4.52 4.64 1plwA65 MET 5 HB2 -0.11 0.05 0.05 -0.04 2.15 2.11 1plwA65 MET 5 HB3 0.05 0.04 -0.01 -0.04 2.03 2.06 1plwA65 MET 5 HG2 -0.28 0.05 0.03 -0.04 2.63 2.38 1plwA65 MET 5 HG3 -1.91 -0.14 0.09 -0.04 2.56 0.56 1plwA65 MET 5 HE3 -0.35 -0.03 0.01 -0.04 2.10 1.68