============================================================================= 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 1.574 4.638 3.151 -99.200 -91.000 PHE 4 1.000 4.474 1.153 -0.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA52 TYR 1 HA 0.05 0.00 0.16 -0.75 4.56 4.02 1plwA52 TYR 1 HB2 0.04 0.07 0.06 -0.04 3.06 3.19 1plwA52 TYR 1 HB3 0.06 -0.15 -0.01 -0.04 2.98 2.83 1plwA52 TYR 1 HD2 0.20 -0.05 0.05 -0.04 7.15 7.30 1plwA52 TYR 1 HE2 0.16 0.03 0.03 -0.04 6.85 7.03 1plwA52 GLY 2 H -0.56 0.10 0.08 -0.55 8.43 7.50 1plwA52 GLY 2 HA2 -0.03 0.09 0.33 -0.51 4.01 3.89 1plwA52 GLY 2 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 1plwA52 GLY 3 H 0.34 -0.08 -0.59 -0.55 8.43 7.55 1plwA52 GLY 3 HA2 0.06 -0.04 0.22 -0.51 4.01 3.73 1plwA52 GLY 3 HA3 0.08 0.19 0.46 -0.51 4.01 4.23 1plwA52 PHE 4 H 0.05 -0.08 0.02 -0.55 8.34 7.78 1plwA52 PHE 4 HA 0.03 0.30 0.87 -0.75 4.62 5.07 1plwA52 PHE 4 HB2 0.04 0.05 -0.02 -0.04 3.15 3.17 1plwA52 PHE 4 HB3 0.05 0.04 -0.11 -0.04 3.06 3.00 1plwA52 PHE 4 HD2 0.12 -0.02 -0.10 -0.04 7.28 7.24 1plwA52 PHE 4 HE2 0.14 0.02 -0.00 -0.04 7.38 7.50 1plwA52 PHE 4 HZ 0.00 0.04 0.01 -0.04 7.32 7.32 1plwA52 MET 5 H -1.46 -0.04 0.03 -0.55 8.47 6.46 1plwA52 MET 5 HA -0.24 0.17 0.28 -0.75 4.52 3.97 1plwA52 MET 5 HB2 -0.30 0.06 0.06 -0.04 2.15 1.93 1plwA52 MET 5 HB3 -0.64 0.02 0.05 -0.04 2.03 1.42 1plwA52 MET 5 HG2 -0.48 0.05 0.03 -0.04 2.63 2.19 1plwA52 MET 5 HG3 -1.33 -0.13 0.09 -0.04 2.56 1.15 1plwA52 MET 5 HE3 -0.21 -0.03 -0.12 -0.04 2.10 1.71