============================================================================= 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 1.201 3.037 4.119 -99.200 -91.000 PHE 4 1.000 3.986 2.783 -1.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA63 TYR 1 HA -0.03 -0.01 0.16 -0.75 4.56 3.92 1plwA63 TYR 1 HB2 -0.03 0.06 0.05 -0.04 3.06 3.10 1plwA63 TYR 1 HB3 -0.09 -0.13 -0.05 -0.04 2.98 2.68 1plwA63 TYR 1 HD2 0.02 -0.07 0.05 -0.04 7.15 7.11 1plwA63 TYR 1 HE2 0.22 0.03 0.03 -0.04 6.85 7.09 1plwA63 GLY 2 H -0.58 0.09 0.08 -0.55 8.43 7.47 1plwA63 GLY 2 HA2 -0.31 0.09 0.34 -0.51 4.01 3.62 1plwA63 GLY 2 HA3 -0.89 -0.04 0.31 -0.51 4.01 2.88 1plwA63 GLY 3 H -0.41 -0.07 -0.31 -0.55 8.43 7.10 1plwA63 GLY 3 HA2 -0.15 -0.04 0.21 -0.51 4.01 3.52 1plwA63 GLY 3 HA3 -0.20 0.25 0.57 -0.51 4.01 4.12 1plwA63 PHE 4 H -0.33 -0.06 0.06 -0.55 8.34 7.45 1plwA63 PHE 4 HA 0.03 0.29 0.83 -0.75 4.62 5.01 1plwA63 PHE 4 HB2 0.04 0.02 -0.08 -0.04 3.15 3.08 1plwA63 PHE 4 HB3 0.03 0.07 0.03 -0.04 3.06 3.14 1plwA63 PHE 4 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 1plwA63 PHE 4 HE2 0.21 0.04 -0.00 -0.04 7.38 7.58 1plwA63 PHE 4 HZ -0.02 0.02 0.03 -0.04 7.32 7.31 1plwA63 MET 5 H 0.20 -0.08 0.01 -0.55 8.47 8.05 1plwA63 MET 5 HA 0.09 0.15 0.26 -0.75 4.52 4.27 1plwA63 MET 5 HB2 0.04 0.04 0.05 -0.04 2.15 2.23 1plwA63 MET 5 HB3 0.04 0.06 0.05 -0.04 2.03 2.14 1plwA63 MET 5 HG2 0.07 0.06 0.02 -0.04 2.63 2.74 1plwA63 MET 5 HG3 0.25 -0.11 0.05 -0.04 2.56 2.71 1plwA63 MET 5 HE3 0.01 -0.04 0.03 -0.04 2.10 2.06