============================================================================= 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 ============================================================================= 3h9gH1 MET 1 HA 0.00 0.00 0.11 -0.75 4.52 3.88 3h9gH1 MET 1 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.05 3h9gH1 MET 1 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 3h9gH1 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.62 3h9gH1 MET 1 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 3h9gH1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 3h9gH1 ARG 2 H 0.00 0.08 0.10 -0.55 8.46 8.10 3h9gH1 ARG 2 HA 0.00 0.25 0.93 -0.75 4.34 4.76 3h9gH1 ARG 2 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 3h9gH1 ARG 2 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 3h9gH1 ARG 2 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 3h9gH1 ARG 2 HG3 0.00 0.07 -0.30 -0.04 1.67 1.40 3h9gH1 ARG 2 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 3h9gH1 ARG 2 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3h9gH1 THR 3 H 0.00 0.04 0.06 -0.55 8.28 7.83 3h9gH1 THR 3 HA 0.00 0.01 0.44 -0.75 4.39 4.09 3h9gH1 THR 3 HB 0.00 0.03 0.20 -0.04 4.32 4.52 3h9gH1 THR 3 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 3h9gH1 GLY 4 H 0.00 0.24 0.31 -0.55 8.43 8.43 3h9gH1 GLY 4 HA2 0.00 -0.07 0.34 -0.51 4.01 3.77 3h9gH1 GLY 4 HA3 0.00 0.06 0.48 -0.51 4.01 4.04 3h9gH1 ASN 5 H 0.00 0.00 0.08 -0.55 8.53 8.07 3h9gH1 ASN 5 HA 0.00 0.12 0.47 -0.75 4.76 4.59 3h9gH1 ASN 5 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 3h9gH1 ASN 5 HB3 0.00 -0.05 0.20 -0.04 2.79 2.89 3h9gH1 ASN 5 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3h9gH1 ASN 5 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 3h9gH1 ALA 6 H 0.00 0.04 0.11 -0.55 8.40 8.01 3h9gH1 ALA 6 HA 0.00 0.13 0.63 -0.75 4.34 4.34 3h9gH1 ALA 6 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3h9gH1 ASP 7 H 0.00 0.10 0.03 -0.55 8.40 7.98 3h9gH1 ASP 7 HA 0.00 0.22 0.62 -0.75 4.63 4.72 3h9gH1 ASP 7 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 3h9gH1 ASP 7 HB3 0.00 0.00 0.05 -0.04 2.70 2.71