============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9gG1 MET 1 HA 0.00 -0.01 0.11 -0.75 4.52 3.87 3h9gG1 MET 1 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.04 3h9gG1 MET 1 HB3 0.00 0.01 0.02 -0.04 2.03 2.02 3h9gG1 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.62 3h9gG1 MET 1 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 3h9gG1 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 3h9gG1 ARG 2 H 0.00 0.18 0.01 -0.55 8.46 8.09 3h9gG1 ARG 2 HA 0.00 0.21 0.70 -0.75 4.34 4.50 3h9gG1 ARG 2 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 3h9gG1 ARG 2 HB3 0.00 -0.01 0.08 -0.04 1.80 1.84 3h9gG1 ARG 2 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 3h9gG1 ARG 2 HG3 0.00 -0.01 -0.15 -0.04 1.67 1.48 3h9gG1 ARG 2 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3h9gG1 ARG 2 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3h9gG1 ASN 5 HA 0.00 0.01 -0.13 -0.75 4.76 3.88 3h9gG1 ALA 6 H 0.00 0.05 0.06 -0.55 8.40 7.95 3h9gG1 ALA 6 HA 0.00 0.01 0.43 -0.75 4.34 4.03 3h9gG1 ALA 6 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 3h9gG1 ASP 7 H 0.00 0.06 0.10 -0.55 8.40 8.02 3h9gG1 ASP 7 HA 0.00 0.23 0.56 -0.75 4.63 4.67 3h9gG1 ASP 7 HB2 0.00 -0.02 0.11 -0.04 2.71 2.75 3h9gG1 ASP 7 HB3 0.00 -0.01 0.07 -0.04 2.70 2.71