============================================================================= 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 -0.310 1.893 2.888 -99.200 -91.000 PHE 4 1.000 3.646 2.761 -0.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA70 TYR 1 HA -0.04 -0.04 0.18 -0.75 4.56 3.90 1plwA70 TYR 1 HB2 -0.04 0.05 0.05 -0.04 3.06 3.08 1plwA70 TYR 1 HB3 -0.11 -0.05 -0.07 -0.04 2.98 2.70 1plwA70 TYR 1 HD2 -0.11 -0.13 0.04 -0.04 7.15 6.90 1plwA70 TYR 1 HE2 0.29 0.02 0.04 -0.04 6.85 7.16 1plwA70 GLY 2 H -0.81 0.07 0.08 -0.55 8.43 7.23 1plwA70 GLY 2 HA2 -0.27 0.09 0.36 -0.51 4.01 3.67 1plwA70 GLY 2 HA3 -0.83 -0.04 0.31 -0.51 4.01 2.94 1plwA70 GLY 3 H -0.50 -0.13 -0.20 -0.55 8.43 7.06 1plwA70 GLY 3 HA2 -0.15 -0.00 0.19 -0.51 4.01 3.53 1plwA70 GLY 3 HA3 -0.21 0.28 0.82 -0.51 4.01 4.38 1plwA70 PHE 4 H -0.35 -0.16 0.11 -0.55 8.34 7.37 1plwA70 PHE 4 HA 0.04 0.28 0.89 -0.75 4.62 5.08 1plwA70 PHE 4 HB2 0.08 -0.01 -0.05 -0.04 3.15 3.12 1plwA70 PHE 4 HB3 0.05 0.06 0.03 -0.04 3.06 3.15 1plwA70 PHE 4 HD2 0.16 0.05 -0.07 -0.04 7.28 7.38 1plwA70 PHE 4 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 1plwA70 PHE 4 HZ -0.12 0.04 0.02 -0.04 7.32 7.22 1plwA70 MET 5 H 0.18 -0.17 0.05 -0.55 8.47 7.98 1plwA70 MET 5 HA 0.08 0.18 0.33 -0.75 4.52 4.36 1plwA70 MET 5 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 1plwA70 MET 5 HB3 -0.00 0.06 0.06 -0.04 2.03 2.11 1plwA70 MET 5 HG2 0.25 -0.15 0.07 -0.04 2.63 2.76 1plwA70 MET 5 HG3 -0.04 0.04 0.03 -0.04 2.56 2.55 1plwA70 MET 5 HE3 0.20 0.00 -0.14 -0.04 2.10 2.12