============================================================================= 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 0.025 3.896 2.230 -99.200 -91.000 PHE 4 1.000 3.596 1.401 -0.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA60 TYR 1 HA 0.02 -0.01 0.18 -0.75 4.56 3.99 1plwA60 TYR 1 HB2 -0.02 0.07 0.07 -0.04 3.06 3.13 1plwA60 TYR 1 HB3 -0.06 -0.05 -0.01 -0.04 2.98 2.82 1plwA60 TYR 1 HD2 -0.11 0.02 0.04 -0.04 7.15 7.06 1plwA60 TYR 1 HE2 -0.19 0.03 0.03 -0.04 6.85 6.69 1plwA60 GLY 2 H -1.16 0.10 0.09 -0.55 8.43 6.91 1plwA60 GLY 2 HA2 -0.12 0.10 0.32 -0.51 4.01 3.80 1plwA60 GLY 2 HA3 -0.19 -0.03 0.30 -0.51 4.01 3.57 1plwA60 GLY 3 H -0.18 -0.06 -0.59 -0.55 8.43 7.05 1plwA60 GLY 3 HA2 -0.07 -0.05 0.21 -0.51 4.01 3.59 1plwA60 GLY 3 HA3 -0.02 0.18 0.37 -0.51 4.01 4.04 1plwA60 PHE 4 H -0.57 -0.10 -0.07 -0.55 8.34 7.05 1plwA60 PHE 4 HA -0.01 0.30 0.86 -0.75 4.62 5.01 1plwA60 PHE 4 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.10 1plwA60 PHE 4 HB3 -0.05 0.08 -0.12 -0.04 3.06 2.93 1plwA60 PHE 4 HD2 -0.10 0.04 -0.20 -0.04 7.28 6.98 1plwA60 PHE 4 HE2 -0.18 0.01 -0.00 -0.04 7.38 7.17 1plwA60 PHE 4 HZ 0.26 0.03 0.01 -0.04 7.32 7.58 1plwA60 MET 5 H -1.04 -0.07 0.01 -0.55 8.47 6.82 1plwA60 MET 5 HA 0.06 0.15 0.25 -0.75 4.52 4.23 1plwA60 MET 5 HB2 -0.36 -0.04 0.07 -0.04 2.15 1.79 1plwA60 MET 5 HB3 -0.09 0.06 0.05 -0.04 2.03 2.02 1plwA60 MET 5 HG2 0.25 0.01 -0.03 -0.04 2.63 2.82 1plwA60 MET 5 HG3 -0.25 -0.03 0.02 -0.04 2.56 2.27 1plwA60 MET 5 HE3 0.19 0.01 -0.01 -0.04 2.10 2.24