============================================================================= 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 -0.391 3.529 2.416 -99.200 -91.000 PHE 4 1.000 4.211 1.190 -0.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA76 TYR 1 HA 0.04 -0.04 0.17 -0.75 4.56 3.97 1plwA76 TYR 1 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 1plwA76 TYR 1 HB3 0.02 0.01 -0.04 -0.04 2.98 2.93 1plwA76 TYR 1 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1plwA76 TYR 1 HE2 -0.02 0.02 0.04 -0.04 6.85 6.85 1plwA76 GLY 2 H -1.13 0.07 0.08 -0.55 8.43 6.91 1plwA76 GLY 2 HA2 -0.13 0.11 0.35 -0.51 4.01 3.83 1plwA76 GLY 2 HA3 -0.27 -0.06 0.30 -0.51 4.01 3.48 1plwA76 GLY 3 H -0.22 -0.04 -0.20 -0.55 8.43 7.43 1plwA76 GLY 3 HA2 0.07 -0.06 0.24 -0.51 4.01 3.75 1plwA76 GLY 3 HA3 0.05 0.18 0.33 -0.51 4.01 4.06 1plwA76 PHE 4 H -0.20 -0.14 -0.02 -0.55 8.34 7.42 1plwA76 PHE 4 HA -0.02 0.29 0.87 -0.75 4.62 5.01 1plwA76 PHE 4 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 1plwA76 PHE 4 HB3 -0.06 0.06 -0.11 -0.04 3.06 2.91 1plwA76 PHE 4 HD2 -0.10 -0.01 -0.14 -0.04 7.28 6.99 1plwA76 PHE 4 HE2 -0.06 -0.00 -0.00 -0.04 7.38 7.28 1plwA76 PHE 4 HZ 0.07 0.02 0.01 -0.04 7.32 7.38 1plwA76 MET 5 H -1.04 -0.16 0.02 -0.55 8.47 6.74 1plwA76 MET 5 HA -0.14 0.15 0.25 -0.75 4.52 4.03 1plwA76 MET 5 HB2 -0.18 0.06 0.06 -0.04 2.15 2.05 1plwA76 MET 5 HB3 -0.48 0.01 0.05 -0.04 2.03 1.57 1plwA76 MET 5 HG2 -0.48 -0.17 0.07 -0.04 2.63 2.02 1plwA76 MET 5 HG3 -0.18 0.07 0.01 -0.04 2.56 2.42 1plwA76 MET 5 HE3 -0.58 -0.01 0.02 -0.04 2.10 1.50