============================================================================= 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 -1.199 2.143 2.879 -99.200 -91.000 PHE 4 1.000 3.667 2.772 -0.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA58 TYR 1 HA -0.02 -0.08 0.19 -0.75 4.56 3.90 1plwA58 TYR 1 HB2 -0.03 0.04 0.04 -0.04 3.06 3.07 1plwA58 TYR 1 HB3 -0.08 -0.01 -0.11 -0.04 2.98 2.74 1plwA58 TYR 1 HD2 -0.07 -0.10 0.04 -0.04 7.15 6.98 1plwA58 TYR 1 HE2 0.22 0.01 0.04 -0.04 6.85 7.08 1plwA58 GLY 2 H -0.04 0.06 0.08 -0.55 8.43 7.98 1plwA58 GLY 2 HA2 -0.17 0.10 0.37 -0.51 4.01 3.81 1plwA58 GLY 2 HA3 -0.66 -0.05 0.31 -0.51 4.01 3.10 1plwA58 GLY 3 H -0.44 -0.09 -0.09 -0.55 8.43 7.26 1plwA58 GLY 3 HA2 -0.23 0.02 0.22 -0.51 4.01 3.50 1plwA58 GLY 3 HA3 -0.22 0.27 0.73 -0.51 4.01 4.28 1plwA58 PHE 4 H -0.35 -0.09 0.12 -0.55 8.34 7.46 1plwA58 PHE 4 HA 0.02 0.28 0.85 -0.75 4.62 5.01 1plwA58 PHE 4 HB2 0.04 0.00 -0.06 -0.04 3.15 3.09 1plwA58 PHE 4 HB3 0.03 0.06 0.04 -0.04 3.06 3.14 1plwA58 PHE 4 HD2 0.09 0.04 -0.03 -0.04 7.28 7.34 1plwA58 PHE 4 HE2 0.16 0.04 -0.00 -0.04 7.38 7.54 1plwA58 PHE 4 HZ 0.04 0.04 0.03 -0.04 7.32 7.38 1plwA58 MET 5 H 0.11 -0.11 0.03 -0.55 8.47 7.96 1plwA58 MET 5 HA 0.06 0.19 0.36 -0.75 4.52 4.38 1plwA58 MET 5 HB2 -0.07 0.01 0.07 -0.04 2.15 2.12 1plwA58 MET 5 HB3 -0.01 0.06 0.06 -0.04 2.03 2.10 1plwA58 MET 5 HG2 0.19 -0.16 0.06 -0.04 2.63 2.69 1plwA58 MET 5 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1plwA58 MET 5 HE3 0.14 0.01 -0.25 -0.04 2.10 1.96