============================================================================= 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 12.858 18.926 2.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3feaL1 PHE 2 HA 0.00 -0.01 0.23 -0.75 4.62 4.09 3feaL1 PHE 2 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 3feaL1 PHE 2 HB3 0.00 -0.07 0.04 -0.04 3.06 2.99 3feaL1 PHE 2 HD2 0.00 -0.04 -0.08 -0.04 7.28 7.12 3feaL1 PHE 2 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 3feaL1 PHE 2 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 3feaL1 MET 3 H 0.10 0.10 0.02 -0.55 8.47 8.14 3feaL1 MET 3 HA -0.23 0.12 0.20 -0.75 4.52 3.86 3feaL1 MET 3 HB2 0.07 -0.03 0.12 -0.04 2.15 2.26 3feaL1 MET 3 HB3 -0.00 0.00 0.10 -0.04 2.03 2.09 3feaL1 MET 3 HG2 -0.00 0.00 0.06 -0.04 2.63 2.64 3feaL1 MET 3 HG3 -0.01 0.00 0.03 -0.04 2.56 2.53 3feaL1 MET 3 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 3feaL1 GLU 7 HA -0.06 -0.08 0.19 -0.75 4.29 3.59 3feaL1 GLU 7 HB2 -0.06 0.02 -0.03 -0.04 2.09 1.98 3feaL1 GLU 7 HB3 -0.04 -0.08 0.12 -0.04 1.99 1.94 3feaL1 GLU 7 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.29 3feaL1 GLU 7 HG3 -0.07 0.16 0.23 -0.04 2.34 2.61 3feaL1 LEU 9 HA -0.03 -0.03 0.10 -0.75 4.35 3.64 3feaL1 LEU 9 HB2 -0.04 0.05 -0.07 -0.04 1.64 1.54 3feaL1 LEU 9 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3feaL1 LEU 9 HG -0.05 0.04 0.06 -0.04 1.64 1.65 3feaL1 LEU 9 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 3feaL1 LEU 9 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85