################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ; Profiling of oligolignols reveals monolignol coupling conditions in lignifying poplar xylem. Plant Physiol. November 2004, Vol.136, pp.3537-3549 ; loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010516 1 2 '1D 13C' 1 $sample_1 bmse010516 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010516 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C21 C 13 54.8 ? ? 1 ? ? ? BB ? bmse010516 1 2 1 1 1 C2 C 13 56.35 ? ? 4 ? ? ? OMe ? bmse010516 1 3 1 1 1 C3 C 13 56.35 ? ? 4 ? ? ? OMe ? bmse010516 1 4 1 1 1 C1 C 13 56.39 ? ? 4 ? ? ? OMe ? bmse010516 1 5 1 1 1 C4 C 13 56.58 ? ? 4 ? ? ? OMe ? bmse010516 1 6 1 1 1 C16 C 13 61.86 ? ? 1 ? ? ? AG ? bmse010516 1 7 1 1 1 C9 C 13 63.26 ? ? 1 ? ? ? CG ? bmse010516 1 8 1 1 1 C15 C 13 64.58 ? ? 1 ? ? ? BG ? bmse010516 1 9 1 1 1 C28 C 13 73.84 ? ? 1 ? ? ? AA ? bmse010516 1 10 1 1 1 C27 C 13 86.32 ? ? 1 ? ? ? ABe ? bmse010516 1 11 1 1 1 C27 C 13 88.03 ? ? 1 ? ? ? ABt ? bmse010516 1 12 1 1 1 C30 C 13 88.24 ? ? 1 ? ? ? BA ? bmse010516 1 13 1 1 1 C13 C 13 105.36 ? ? 1 ? ? ? A2 ? bmse010516 1 14 1 1 1 C14 C 13 105.36 ? ? 1 ? ? ? A6 ? bmse010516 1 15 1 1 1 C10 C 13 111.14 ? ? 1 ? ? ? C2 ? bmse010516 1 16 1 1 1 C11 C 13 111.14 ? ? 1 ? ? ? C6 ? bmse010516 1 17 1 1 1 C12 C 13 119.33 ? ? 1 ? ? ? B2 ? bmse010516 1 18 1 1 1 C8 C 13 119.33 ? ? 1 ? ? ? B5 ? bmse010516 1 19 1 1 1 C7 C 13 119.33 ? ? 1 ? ? ? B6 ? bmse010516 1 20 1 1 1 C5 C 13 128.42 ? ? 1 ? ? ? CB ? bmse010516 1 21 1 1 1 C6 C 13 130.48 ? ? 1 ? ? ? CA ? bmse010516 1 22 1 1 1 H70 H 1 3.51 ? ? 1 ? ? ? BB m bmse010516 1 23 1 1 1 H68 H 1 3.51 ? ? 2 ? ? ? AG1 m bmse010516 1 24 1 1 1 H69 H 1 3.71 ? ? 2 ? ? ? AG2 m bmse010516 1 25 1 1 1 H66 H 1 3.85 ? ? 2 ? ? ? BG m bmse010516 1 26 1 1 1 H67 H 1 3.85 ? ? 2 ? ? ? BG m bmse010516 1 27 1 1 1 H48 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 28 1 1 1 H46 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 29 1 1 1 H47 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 30 1 1 1 H51 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 31 1 1 1 H49 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 32 1 1 1 H50 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010516 1 33 1 1 1 H43 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 34 1 1 1 H44 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 35 1 1 1 H45 H 1 3.86 ? ? 4 ? ? ? OMe s bmse010516 1 36 1 1 1 H52 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 37 1 1 1 H53 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 38 1 1 1 H54 H 1 3.94 ? ? 4 ? ? ? OMe s bmse010516 1 39 1 1 1 H59 H 1 4.19 ? ? 2 ? ? ? CG dd bmse010516 1 40 1 1 1 H60 H 1 4.19 ? ? 2 ? ? ? CG dd bmse010516 1 41 1 1 1 H71 H 1 4.24 ? ? 1 ? ? ? ABt m bmse010516 1 42 1 1 1 H71 H 1 4.32 ? ? 1 ? ? ? ABe m bmse010516 1 43 1 1 1 H72 H 1 4.86 ? ? 1 ? ? ? AA d bmse010516 1 44 1 1 1 H73 H 1 5.59 ? ? 1 ? ? ? BA d bmse010516 1 45 1 1 1 H55 H 1 6.23 ? ? 1 ? ? ? CB dt bmse010516 1 46 1 1 1 H56 H 1 6.51 ? ? 1 ? ? ? CA d bmse010516 1 47 1 1 1 H65 H 1 6.76 ? ? 1 ? ? ? A6 s bmse010516 1 48 1 1 1 H64 H 1 6.76 ? ? 1 ? ? ? A2 s bmse010516 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse010518 1 1 3 bmse010518 1 1 4 bmse010518 1 1 5 bmse010518 1 2 23 bmse010518 1 2 24 bmse010518 1 3 25 bmse010518 1 3 26 bmse010518 1 4 27 bmse010518 1 4 28 bmse010518 1 4 29 bmse010518 1 4 30 bmse010518 1 4 31 bmse010518 1 4 32 bmse010518 1 4 33 bmse010518 1 4 34 bmse010518 1 4 35 bmse010518 1 4 36 bmse010518 1 4 37 bmse010518 1 4 38 bmse010518 1 5 39 bmse010518 1 5 40 bmse010518 1 stop_ save_