============================================================================= 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 -2.455 2.523 0.016 -99.200 -91.000 PHE 4 1.000 3.695 2.733 -1.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA12 TYR 1 HA 0.22 -0.11 0.20 -0.75 4.56 4.11 1plwA12 TYR 1 HB2 0.06 0.00 0.06 -0.04 3.06 3.13 1plwA12 TYR 1 HB3 0.02 0.05 0.00 -0.04 2.98 3.02 1plwA12 TYR 1 HD2 -0.00 0.05 -0.17 -0.04 7.15 6.99 1plwA12 TYR 1 HE2 -0.07 0.05 -0.12 -0.04 6.85 6.67 1plwA12 GLY 2 H -1.34 -0.20 0.15 -0.55 8.43 6.49 1plwA12 GLY 2 HA2 -0.39 0.24 0.77 -0.51 4.01 4.12 1plwA12 GLY 2 HA3 -0.71 0.04 0.25 -0.51 4.01 3.07 1plwA12 GLY 3 H -2.04 -0.20 0.20 -0.55 8.43 5.84 1plwA12 GLY 3 HA2 -0.46 -0.01 0.29 -0.51 4.01 3.32 1plwA12 GLY 3 HA3 -0.48 0.32 0.97 -0.51 4.01 4.32 1plwA12 PHE 4 H -0.59 -0.14 0.21 -0.55 8.34 7.27 1plwA12 PHE 4 HA -0.05 0.30 0.91 -0.75 4.62 5.03 1plwA12 PHE 4 HB2 -0.04 0.03 -0.02 -0.04 3.15 3.08 1plwA12 PHE 4 HB3 -0.05 0.09 0.06 -0.04 3.06 3.12 1plwA12 PHE 4 HD2 -0.09 0.04 0.01 -0.04 7.28 7.20 1plwA12 PHE 4 HE2 -0.13 0.06 -0.02 -0.04 7.38 7.25 1plwA12 PHE 4 HZ -0.12 0.14 -0.12 -0.04 7.32 7.17 1plwA12 MET 5 H 0.19 -0.13 0.09 -0.55 8.47 8.07 1plwA12 MET 5 HA 0.11 0.17 0.30 -0.75 4.52 4.34 1plwA12 MET 5 HB2 0.17 0.01 0.08 -0.04 2.15 2.37 1plwA12 MET 5 HB3 0.11 0.07 0.07 -0.04 2.03 2.24 1plwA12 MET 5 HG2 0.28 -0.17 0.11 -0.04 2.63 2.82 1plwA12 MET 5 HG3 0.17 0.06 0.05 -0.04 2.56 2.80 1plwA12 MET 5 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.13