============================================================================= 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 0.692 4.924 2.720 -99.200 -91.000 PHE 4 1.000 3.886 1.097 -0.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA59 TYR 1 HA 0.05 0.00 0.16 -0.75 4.56 4.01 1plwA59 TYR 1 HB2 0.05 0.07 0.07 -0.04 3.06 3.20 1plwA59 TYR 1 HB3 0.08 -0.15 -0.00 -0.04 2.98 2.87 1plwA59 TYR 1 HD2 0.24 -0.04 0.05 -0.04 7.15 7.36 1plwA59 TYR 1 HE2 0.11 0.03 0.03 -0.04 6.85 6.99 1plwA59 GLY 2 H -0.65 0.09 0.08 -0.55 8.43 7.41 1plwA59 GLY 2 HA2 -0.06 0.08 0.33 -0.51 4.01 3.85 1plwA59 GLY 2 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 1plwA59 GLY 3 H 0.33 -0.09 -0.57 -0.55 8.43 7.56 1plwA59 GLY 3 HA2 0.08 0.02 0.21 -0.51 4.01 3.80 1plwA59 GLY 3 HA3 0.09 0.19 0.57 -0.51 4.01 4.35 1plwA59 PHE 4 H 0.22 -0.09 0.03 -0.55 8.34 7.94 1plwA59 PHE 4 HA 0.03 0.28 0.87 -0.75 4.62 5.05 1plwA59 PHE 4 HB2 0.04 0.03 -0.01 -0.04 3.15 3.17 1plwA59 PHE 4 HB3 0.05 0.03 -0.11 -0.04 3.06 2.99 1plwA59 PHE 4 HD2 0.13 -0.03 -0.08 -0.04 7.28 7.25 1plwA59 PHE 4 HE2 0.15 0.01 -0.00 -0.04 7.38 7.49 1plwA59 PHE 4 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1plwA59 MET 5 H -1.27 -0.08 0.03 -0.55 8.47 6.60 1plwA59 MET 5 HA -0.35 0.15 0.26 -0.75 4.52 3.82 1plwA59 MET 5 HB2 -0.63 -0.03 0.08 -0.04 2.15 1.53 1plwA59 MET 5 HB3 -0.33 0.06 0.06 -0.04 2.03 1.78 1plwA59 MET 5 HG2 -0.88 0.02 -0.03 -0.04 2.63 1.70 1plwA59 MET 5 HG3 -1.18 -0.03 0.03 -0.04 2.56 1.34 1plwA59 MET 5 HE3 -0.09 0.01 0.01 -0.04 2.10 1.99