============================================================================= 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 -0.913 3.167 2.819 -99.200 -91.000 PHE 4 1.000 3.460 1.648 -0.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA75 TYR 1 HA 0.01 -0.02 0.18 -0.75 4.56 3.98 1plwA75 TYR 1 HB2 -0.05 0.06 0.06 -0.04 3.06 3.09 1plwA75 TYR 1 HB3 -0.11 -0.11 -0.03 -0.04 2.98 2.69 1plwA75 TYR 1 HD2 -0.18 -0.08 0.05 -0.04 7.15 6.90 1plwA75 TYR 1 HE2 -0.01 0.02 0.04 -0.04 6.85 6.85 1plwA75 GLY 2 H -0.29 0.10 0.10 -0.55 8.43 7.79 1plwA75 GLY 2 HA2 0.11 0.10 0.34 -0.51 4.01 4.05 1plwA75 GLY 2 HA3 0.44 -0.04 0.31 -0.51 4.01 4.21 1plwA75 GLY 3 H 0.11 -0.06 -0.55 -0.55 8.43 7.39 1plwA75 GLY 3 HA2 -0.04 0.01 0.20 -0.51 4.01 3.66 1plwA75 GLY 3 HA3 0.05 0.16 0.39 -0.51 4.01 4.10 1plwA75 PHE 4 H -0.48 -0.16 -0.12 -0.55 8.34 7.03 1plwA75 PHE 4 HA 0.03 0.27 0.85 -0.75 4.62 5.02 1plwA75 PHE 4 HB2 0.04 0.01 -0.04 -0.04 3.15 3.11 1plwA75 PHE 4 HB3 0.04 0.09 -0.11 -0.04 3.06 3.03 1plwA75 PHE 4 HD2 0.06 0.05 -0.20 -0.04 7.28 7.15 1plwA75 PHE 4 HE2 0.07 -0.01 0.02 -0.04 7.38 7.42 1plwA75 PHE 4 HZ 0.27 0.03 0.02 -0.04 7.32 7.59 1plwA75 MET 5 H -1.03 -0.15 0.00 -0.55 8.47 6.75 1plwA75 MET 5 HA 0.04 0.16 0.25 -0.75 4.52 4.21 1plwA75 MET 5 HB2 -0.53 -0.06 0.08 -0.04 2.15 1.59 1plwA75 MET 5 HB3 -0.18 0.06 0.05 -0.04 2.03 1.93 1plwA75 MET 5 HG2 0.22 -0.02 -0.02 -0.04 2.63 2.77 1plwA75 MET 5 HG3 -0.09 0.00 0.02 -0.04 2.56 2.45 1plwA75 MET 5 HE3 0.13 0.01 -0.03 -0.04 2.10 2.17