============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 1 1.000 36.397 6.000 -7.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3feaM1 PHE 2 HA 0.00 -0.04 0.12 -0.75 4.62 3.95 3feaM1 PHE 2 HB2 0.00 -0.02 0.06 -0.04 3.15 3.15 3feaM1 PHE 2 HB3 0.00 -0.00 0.02 -0.04 3.06 3.04 3feaM1 PHE 2 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 3feaM1 PHE 2 HE2 0.00 -0.00 0.02 -0.04 7.38 7.35 3feaM1 PHE 2 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 3feaM1 MET 3 H -0.00 0.18 0.01 -0.55 8.47 8.11 3feaM1 MET 3 HA -0.20 0.23 0.82 -0.75 4.52 4.61 3feaM1 MET 3 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 3feaM1 MET 3 HB3 -0.06 0.01 0.08 -0.04 2.03 2.02 3feaM1 MET 3 HG2 0.00 -0.04 -0.41 -0.04 2.63 2.13 3feaM1 MET 3 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 3feaM1 MET 3 HE3 -0.24 0.04 0.01 -0.04 2.10 1.86 3feaM1 GLU 7 HA -0.01 -0.02 -0.25 -0.75 4.29 3.25 3feaM1 GLU 7 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.05 3feaM1 GLU 7 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.04 3feaM1 GLU 7 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 3feaM1 GLU 7 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 3feaM1 LEU 9 HA -0.01 -0.05 0.14 -0.75 4.35 3.67 3feaM1 LEU 9 HB2 -0.01 0.06 -0.06 -0.04 1.64 1.59 3feaM1 LEU 9 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3feaM1 LEU 9 HG -0.01 0.02 0.08 -0.04 1.64 1.68 3feaM1 LEU 9 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3feaM1 LEU 9 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86