============================================================================= 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 -0.597 3.404 2.113 -99.200 -91.000 PHE 4 1.000 3.981 0.889 -0.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA57 TYR 1 HA 0.04 -0.02 0.18 -0.75 4.56 4.00 1plwA57 TYR 1 HB2 0.04 0.06 0.07 -0.04 3.06 3.18 1plwA57 TYR 1 HB3 0.04 -0.02 -0.00 -0.04 2.98 2.97 1plwA57 TYR 1 HD2 0.06 0.04 0.04 -0.04 7.15 7.26 1plwA57 TYR 1 HE2 0.18 0.02 0.04 -0.04 6.85 7.04 1plwA57 GLY 2 H -1.16 0.09 0.09 -0.55 8.43 6.91 1plwA57 GLY 2 HA2 -0.17 0.10 0.33 -0.51 4.01 3.75 1plwA57 GLY 2 HA3 -0.39 -0.04 0.30 -0.51 4.01 3.37 1plwA57 GLY 3 H -0.02 -0.06 -0.57 -0.55 8.43 7.23 1plwA57 GLY 3 HA2 0.12 -0.01 0.21 -0.51 4.01 3.82 1plwA57 GLY 3 HA3 0.06 0.15 0.35 -0.51 4.01 4.05 1plwA57 PHE 4 H 0.25 -0.13 -0.08 -0.55 8.34 7.82 1plwA57 PHE 4 HA -0.01 0.28 0.87 -0.75 4.62 5.01 1plwA57 PHE 4 HB2 -0.02 0.02 0.00 -0.04 3.15 3.12 1plwA57 PHE 4 HB3 -0.07 0.04 -0.14 -0.04 3.06 2.85 1plwA57 PHE 4 HD2 -0.06 -0.03 -0.09 -0.04 7.28 7.06 1plwA57 PHE 4 HE2 0.19 0.01 -0.02 -0.04 7.38 7.51 1plwA57 PHE 4 HZ 0.10 0.02 -0.01 -0.04 7.32 7.39 1plwA57 MET 5 H -0.98 -0.12 0.01 -0.55 8.47 6.83 1plwA57 MET 5 HA -0.50 0.16 0.25 -0.75 4.52 3.68 1plwA57 MET 5 HB2 -0.39 -0.03 0.07 -0.04 2.15 1.76 1plwA57 MET 5 HB3 -0.30 0.06 0.05 -0.04 2.03 1.81 1plwA57 MET 5 HG2 -1.47 0.03 -0.03 -0.04 2.63 1.12 1plwA57 MET 5 HG3 -1.06 -0.04 0.03 -0.04 2.56 1.45 1plwA57 MET 5 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09