============================================================================= 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 -0.604 3.000 2.024 -99.200 -91.000 PHE 4 1.000 3.437 1.549 -0.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA47 TYR 1 HA 0.04 -0.01 0.18 -0.75 4.56 4.01 1plwA47 TYR 1 HB2 -0.01 0.07 0.07 -0.04 3.06 3.14 1plwA47 TYR 1 HB3 -0.04 -0.03 -0.01 -0.04 2.98 2.86 1plwA47 TYR 1 HD2 -0.10 -0.01 0.04 -0.04 7.15 7.05 1plwA47 TYR 1 HE2 -0.41 0.00 0.04 -0.04 6.85 6.44 1plwA47 GLY 2 H -1.09 0.10 0.10 -0.55 8.43 6.99 1plwA47 GLY 2 HA2 -0.03 0.13 0.35 -0.51 4.01 3.95 1plwA47 GLY 2 HA3 0.07 -0.03 0.31 -0.51 4.01 3.85 1plwA47 GLY 3 H 0.04 -0.03 -0.50 -0.55 8.43 7.40 1plwA47 GLY 3 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 1plwA47 GLY 3 HA3 0.05 0.16 0.31 -0.51 4.01 4.03 1plwA47 PHE 4 H -0.48 -0.12 -0.17 -0.55 8.34 7.01 1plwA47 PHE 4 HA 0.01 0.29 0.86 -0.75 4.62 5.03 1plwA47 PHE 4 HB2 0.00 0.03 -0.04 -0.04 3.15 3.10 1plwA47 PHE 4 HB3 -0.03 0.12 -0.10 -0.04 3.06 3.00 1plwA47 PHE 4 HD2 -0.08 0.04 -0.21 -0.04 7.28 6.99 1plwA47 PHE 4 HE2 -0.33 -0.01 0.02 -0.04 7.38 7.02 1plwA47 PHE 4 HZ 0.11 0.03 0.01 -0.04 7.32 7.44 1plwA47 MET 5 H -0.96 -0.07 -0.01 -0.55 8.47 6.89 1plwA47 MET 5 HA 0.02 0.16 0.25 -0.75 4.52 4.19 1plwA47 MET 5 HB2 -0.30 -0.03 0.07 -0.04 2.15 1.84 1plwA47 MET 5 HB3 -0.09 0.06 0.05 -0.04 2.03 2.01 1plwA47 MET 5 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.57 1plwA47 MET 5 HG3 -0.30 -0.02 0.03 -0.04 2.56 2.23 1plwA47 MET 5 HE3 0.23 0.01 -0.02 -0.04 2.10 2.27