============================================================================= 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 -1.155 1.865 0.455 -99.200 -91.000 PHE 4 1.000 3.700 1.485 -0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA69 TYR 1 HA 0.06 -0.08 0.19 -0.75 4.56 3.97 1plwA69 TYR 1 HB2 -0.01 0.02 0.05 -0.04 3.06 3.08 1plwA69 TYR 1 HB3 -0.01 0.05 -0.05 -0.04 2.98 2.94 1plwA69 TYR 1 HD2 -0.01 0.12 0.01 -0.04 7.15 7.23 1plwA69 TYR 1 HE2 -0.43 0.12 0.04 -0.04 6.85 6.54 1plwA69 GLY 2 H -0.43 0.00 0.11 -0.55 8.43 7.56 1plwA69 GLY 2 HA2 -0.11 0.21 0.62 -0.51 4.01 4.22 1plwA69 GLY 2 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.72 1plwA69 GLY 3 H -2.07 -0.11 0.09 -0.55 8.43 5.79 1plwA69 GLY 3 HA2 -0.31 -0.00 0.24 -0.51 4.01 3.43 1plwA69 GLY 3 HA3 -0.20 0.27 0.75 -0.51 4.01 4.32 1plwA69 PHE 4 H -0.72 -0.19 0.14 -0.55 8.34 7.02 1plwA69 PHE 4 HA -0.03 0.28 0.88 -0.75 4.62 5.00 1plwA69 PHE 4 HB2 -0.00 0.04 -0.01 -0.04 3.15 3.13 1plwA69 PHE 4 HB3 -0.06 0.05 -0.06 -0.04 3.06 2.95 1plwA69 PHE 4 HD2 -0.11 0.02 -0.08 -0.04 7.28 7.07 1plwA69 PHE 4 HE2 0.04 -0.01 0.05 -0.04 7.38 7.41 1plwA69 PHE 4 HZ 0.17 0.04 0.04 -0.04 7.32 7.53 1plwA69 MET 5 H -0.83 -0.17 0.07 -0.55 8.47 6.99 1plwA69 MET 5 HA 0.01 0.17 0.27 -0.75 4.52 4.22 1plwA69 MET 5 HB2 -0.19 0.00 0.08 -0.04 2.15 2.00 1plwA69 MET 5 HB3 -0.09 0.07 0.07 -0.04 2.03 2.04 1plwA69 MET 5 HG2 -0.20 0.01 0.01 -0.04 2.63 2.40 1plwA69 MET 5 HG3 -0.81 -0.07 0.08 -0.04 2.56 1.72 1plwA69 MET 5 HE3 0.07 0.01 0.01 -0.04 2.10 2.15