data_4164 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bacterial Iron Transport: 1H NMR Determination of the Three-dimensional Structure of the Gallium Complex of Pyoverdin G4R, the Peptidic Siderophore of Pseudomonas putida G4R ; _BMRB_accession_number 4164 _BMRB_flat_file_name bmr4164.str _Entry_type original _Submission_date 1998-07-30 _Accession_date 1998-07-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Atkinson R. Andrew . 2 'Salah El Din' 'Abdel Latif' M. . 3 Kieffer Bruno . . 4 Lefevre Jean-Francois . . 5 Abdallah Mohamed A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2002-06-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4169 'free form of Pyoverdin G4R' stop_ _Original_release_date 1998-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Bacterial Iron Transport: 1H NMR Determination of the Three-dimensional Structure of the Gallium Complex of Pyoverdin G4R, the Peptidic Siderophore of Pseudomonas putida G4R ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99060075 _PubMed_ID 9843403 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Atkinson R Andrew . 2 'Salah El Din' 'Abdel Latif' M . 3 Kieffer Bruno . . 4 Lefevre Jean-Francois . . 5 Abdallah Mohamed A . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15965 _Page_last 15973 _Year 1998 _Details . loop_ _Keyword 'bacterial iron transport' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Salah El Din, A.M., Kyslik, P., Stephan, D. and Abdallah, M.A. Tetrahedron, 53, 12539-12552 (1997). ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Salah El Din' A. M. . 2 Kyslik P. . . 3 Stephan D. . . 4 Abdallah M. A. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 12539 _Page_last 12552 _Year 1997 _Details . save_ ################################## # Molecular system description # ################################## save_system_G4R _Saveframe_category molecular_system _Mol_system_name 'pyoverdin G4R' _Abbreviation_common G4R _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G4R $G4R entity_GA $entity_GA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'bacterial iron transport' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_G4R _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'pyoverdin G4R' _Abbreviation_common G4R _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; XDXXXGSXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 SIN 2 1 ASP 3 2 ORN 4 3 BHD 5 4 DAB 6 5 GLY 7 6 SER 8 7 ONH 9 8 CHR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SIN _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'SUCCINIC ACID' _BMRB_code SIN _PDB_code SIN _Standard_residue_derivative . _Molecular_mass 118.088 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? HO4 HO4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? DOUB C4 O3 ? ? SING C4 O4 ? ? SING O4 HO4 ? ? stop_ save_ save_chem_comp_ORN _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-ornithine _BMRB_code ORN _PDB_code ORN _Standard_residue_derivative . _Molecular_mass 132.161 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE HE1 ? ? SING NE HE2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_BHD _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(3S)-3-hydroxy-L-aspartic acid' _BMRB_code BHD _PDB_code BHD _Standard_residue_derivative . _Molecular_mass 149.102 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OB OB O . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HOB HOB H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OB ? ? SING CB CG ? ? SING CB HB ? ? SING OB HOB ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2,4-DIAMINOBUTYRIC ACID' _BMRB_code DAB _PDB_code DAB _Standard_residue_derivative . _Molecular_mass 118.134 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? ND ND N . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG ND ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING ND HD1 ? ? SING ND HD2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ONH _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N~5~-hydroxy-L-ornithine _BMRB_code ONH _PDB_code ONH _Standard_residue_derivative . _Molecular_mass 148.160 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? N N N . 0 . ? O O O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CG CG C . 0 . ? OZ OZ O . 0 . ? OXT OXT O . 0 . ? HN HN H . 0 . ? HNA HNA H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HOXT HOXT H . 0 . ? HOZ HOZ H . 0 . ? HNE HNE H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O C ? ? SING C OXT ? ? SING C CA ? ? SING N CA ? ? SING N HN ? ? SING N HNA ? ? SING CB CA ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB ? ? SING CB HBA ? ? SING CD CG ? ? SING CD NE ? ? SING CD HD ? ? SING CD HDA ? ? SING OZ NE ? ? SING CG HG ? ? SING CG HGA ? ? SING OXT HOXT ? ? SING OZ HOZ ? ? SING NE HNE ? ? stop_ save_ save_chem_comp_CHR _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common NEOCARZINOSTATIN-CHROMOPHORE _BMRB_code CHR _PDB_code CHR _Standard_residue_derivative . _Molecular_mass 659.636 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O2 O2 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O1 O1 O . 0 . ? C11 C11 C . 0 . ? O6 O6 O . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? O3 O3 O . 0 . ? C14 C14 C . 0 . ? N1 N1 N . 0 . ? C19 C19 C . 0 . ? C15 C15 C . 0 . ? O4 O4 O . 0 . ? C16 C16 C . 0 . ? O5 O5 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? O7 O7 O . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O9 O9 O . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? O8 O8 O . 0 . ? C31 C31 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? O10 O10 O . 0 . ? C34 C34 C . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? C35 C35 C . 0 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? HN1 HN1 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H15 H15 H . 0 . ? HO4 HO4 H . 0 . ? H16 H16 H . 0 . ? HO5 HO5 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? HO9 HO9 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H27 H27 H . 0 . ? H311 H311 H . 0 . ? H312 H312 H . 0 . ? H313 H313 H . 0 . ? H29 H29 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H323 H323 H . 0 . ? H33 H33 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C9 ? ? DOUB C1 C12 ? ? TRIP C2 C3 ? ? SING C3 C4 ? ? SING C4 O2 ? ? SING C4 C5 ? ? SING C4 C33 ? ? SING O2 C5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? TRIP C6 C7 ? ? SING C7 C8 ? ? DOUB C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C10 O1 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING O1 C13 ? ? SING C11 O6 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING O6 C20 ? ? SING C12 H12 ? ? SING C13 O3 ? ? SING C13 C14 ? ? SING C13 H13 ? ? SING O3 C17 ? ? SING C14 N1 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING N1 C19 ? ? SING N1 HN1 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C15 O4 ? ? SING C15 C16 ? ? SING C15 H15 ? ? SING O4 HO4 ? ? SING C16 O5 ? ? SING C16 C17 ? ? SING C16 H16 ? ? SING O5 HO5 ? ? SING C17 C18 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? DOUB C20 O7 ? ? SING C20 C21 ? ? DOUB C21 C22 ? ? SING C21 C26 ? ? SING C22 O9 ? ? SING C22 C23 ? ? SING O9 HO9 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 C25 ? ? SING C24 H24 ? ? DOUB C25 C26 ? ? SING C25 C30 ? ? SING C26 C27 ? ? DOUB C27 C28 ? ? SING C27 H27 ? ? SING C28 O8 ? ? SING C28 C29 ? ? SING O8 C31 ? ? SING C31 H311 ? ? SING C31 H312 ? ? SING C31 H313 ? ? DOUB C29 C30 ? ? SING C29 H29 ? ? SING C30 C32 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C32 H323 ? ? SING C33 O10 ? ? SING C33 C35 ? ? SING C33 H33 ? ? SING O10 C34 ? ? DOUB C34 O11 ? ? SING C34 O12 ? ? SING O12 C35 ? ? SING C35 H351 ? ? SING C35 H352 ? ? stop_ save_ ############# # Ligands # ############# save_GA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'GALLIUM (III) ION' _BMRB_code GA _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $G4R 'Pseudomonas putida' 303 Eubacteria . Pseudomonas putida G4R stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $G4R 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $G4R 10 mM . $entity_GA 10 mM . t-butanol 2 '% v/v' [U-2H] stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $G4R 10 mM . $entity_GA 10 mM . t-butanol 1 '% v/v' [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name FELIX _Version 2.1 loop_ _Task 'creation of plots' 'spectral processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label . save_ save_2D_1H-1H_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_ROESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.4 0.1 n/a temperature 283 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 stop_ save_ ################################### # 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_G4R _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name G4R _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 SIN HA H 2.68 . 1 2 . 1 SIN H21 H 2.59 . 2 3 . 2 ASP H H 8.85 . 1 4 . 2 ASP HA H 4.38 . 1 5 . 2 ASP HB2 H 2.73 . 2 6 . 2 ASP HB3 H 2.63 . 2 7 . 3 ORN H H 8.37 . 1 8 . 3 ORN HA H 4.15 . 1 9 . 3 ORN HB2 H 1.58 . 2 10 . 3 ORN HB3 H 1.54 . 2 11 . 3 ORN HG2 H 1.46 . 2 12 . 3 ORN HD2 H 2.83 . 2 13 . 4 BHD H H 8.82 . 1 14 . 4 BHD HA H 5.06 . 1 15 . 4 BHD HB H 4.42 . 2 16 . 5 DAB HA H 4.16 . 1 17 . 5 DAB HB2 H 2.03 . 2 18 . 5 DAB HB3 H 1.91 . 2 19 . 5 DAB HG2 H 3.36 . 2 20 . 5 DAB HG3 H 3.02 . 2 21 . 6 GLY H H 8.32 . 1 22 . 6 GLY HA2 H 3.87 . 2 23 . 7 SER H H 8.38 . 1 24 . 7 SER HA H 4.32 . 1 25 . 7 SER HB2 H 3.74 . 2 26 . 8 ONH H H 8.45 . 1 27 . 8 ONH HA H 4.32 . 1 28 . 8 ONH HB2 H 1.87 . 2 29 . 8 ONH HB3 H 1.66 . 2 30 . 8 ONH HG2 H 1.82 . 2 31 . 8 ONH HG3 H 1.77 . 2 32 . 8 ONH HD2 H 3.54 . 2 33 . 8 ONH HD3 H 3.48 . 2 34 . 9 CHR H4 H 7.78 . . 35 . 9 CHR HO5 H 7.05 . . 36 . 9 CHR H8 H 6.77 . . 37 . 9 CHR H11 H 5.49 . . 38 . 9 CHR HN21 H 2.59 . 2 39 . 9 CHR HN22 H 2.26 . 2 40 . 9 CHR HN31 H 3.55 . 2 41 . 9 CHR HN32 H 3.27 . 2 42 . 9 CHR HO6 H 8.52 . . stop_ save_