============================================================================= 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 -0.945 4.243 1.476 -99.200 -91.000 PHE 4 1.000 3.619 1.413 -0.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA28 TYR 1 HA 0.26 -0.11 0.17 -0.75 4.56 4.13 1plwA28 TYR 1 HB2 0.20 0.02 0.06 -0.04 3.06 3.29 1plwA28 TYR 1 HB3 0.10 0.05 -0.00 -0.04 2.98 3.08 1plwA28 TYR 1 HD2 0.20 0.08 -0.11 -0.04 7.15 7.28 1plwA28 TYR 1 HE2 -0.05 0.07 0.02 -0.04 6.85 6.85 1plwA28 GLY 2 H -0.97 -0.16 0.11 -0.55 8.43 6.86 1plwA28 GLY 2 HA2 -0.13 0.04 0.26 -0.51 4.01 3.68 1plwA28 GLY 2 HA3 -0.06 0.20 0.57 -0.51 4.01 4.21 1plwA28 GLY 3 H -1.28 -0.04 0.16 -0.55 8.43 6.73 1plwA28 GLY 3 HA2 -0.34 -0.04 0.36 -0.51 4.01 3.47 1plwA28 GLY 3 HA3 -0.16 0.17 0.47 -0.51 4.01 3.98 1plwA28 PHE 4 H -0.64 -0.09 0.08 -0.55 8.34 7.14 1plwA28 PHE 4 HA -0.08 0.31 0.84 -0.75 4.62 4.94 1plwA28 PHE 4 HB2 -0.05 0.06 -0.04 -0.04 3.15 3.08 1plwA28 PHE 4 HB3 -0.10 0.08 -0.11 -0.04 3.06 2.89 1plwA28 PHE 4 HD2 -0.17 -0.03 -0.12 -0.04 7.28 6.93 1plwA28 PHE 4 HE2 0.06 -0.00 0.04 -0.04 7.38 7.43 1plwA28 PHE 4 HZ 0.12 0.05 0.03 -0.04 7.32 7.48 1plwA28 MET 5 H -1.09 -0.10 0.05 -0.55 8.47 6.78 1plwA28 MET 5 HA -0.09 0.16 0.26 -0.75 4.52 4.10 1plwA28 MET 5 HB2 -0.35 -0.02 0.08 -0.04 2.15 1.83 1plwA28 MET 5 HB3 -0.15 0.06 0.07 -0.04 2.03 1.96 1plwA28 MET 5 HG2 -1.51 -0.11 0.07 -0.04 2.63 1.03 1plwA28 MET 5 HG3 -0.26 0.04 0.04 -0.04 2.56 2.33 1plwA28 MET 5 HE3 0.03 0.01 0.01 -0.04 2.10 2.11