data_6145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The pyrophosphate cage: the structure of the nisin/lipid II complex provides a blueprint for novel antibiotics ; _BMRB_accession_number 6145 _BMRB_flat_file_name bmr6145.str _Entry_type new _Submission_date 2004-03-16 _Accession_date 2004-03-17 _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 Hsu Shang-Te D. . 2 Breukink Eefjan . . 3 Tischenko Eugene . . 4 Lutters Mandy A.G. . 5 'de Kruijff' Ben . . 6 Kaptein Robert . . 7 Bonvin ALexandre M.J.J. . 8 'van Nuland' Nico A.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "31P chemical shifts" 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6144 'nisin monomer' 6146 'nisin/3LII complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The nisin-lipid II complex reveals a pyrophosphate cage that provides a blueprint for novel antibiotics. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15361862 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu Shang-Te D. . 2 Breukink Eefjan . . 3 Tischenko Eugene . . 4 Lutters Mandy A.G. . 5 'de Kruijff' Ben . . 6 Kaptein Robert . . 7 Bonvin Alexandre M.J.J. . 8 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 11 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 963 _Page_last 967 _Year 2004 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_references _Saveframe_category citation _Citation_full ; Hsu ST, Breukink E, de Kruijff B, Kaptein R, Bonvin AM, van Nuland NA. Biochemistry. 2002 Jun 18;41(24):7670-6. ; _Citation_title . _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12056898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu Shang-Te D. . 2 Breukink Eefjan . . 3 'de Kruijff' Ben . . 4 Kaptein Robert . . 5 Bonvin Alexandre M.J.J. . 6 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 41 _Journal_issue 24 _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 7670 _Page_last 7676 _Year 2002 _Details . save_ save_references_1 _Saveframe_category citation _Citation_full ; Breukink E, van Heusden HE, Vollmerhaus PJ, Swiezewska E, Brunner L, Walker S, Heck AJ, de Kruijff B. J Biol Chem. 2003 May 30;278(22):19898-903. ; _Citation_title . _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12663672 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Breukink Eefjan . . 2 'van Heusden' Hester E . 3 Vollmerhaus Pauline J . 4 Swiezewska Ewa . . 5 Brunner Livia . . 6 Walker Suzanne . . 7 Heck Albert J.R. . 8 'de Kruijff' Ben . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume 278 _Journal_issue 22 _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 19898 _Page_last 19903 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_3LII _Saveframe_category molecular_system _Mol_system_name '3LII in DMSO' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 3LII $entity_3LII stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'bacterial cell wall precursor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_3LII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3LII _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence AXKXXXXXXXX loop_ _Residue_seq_code _Residue_label 1 ALA 2 DGL 3 LYS 4 DAL 5 DAL 6 NAG 7 MUB 8 POP 9 TPLi 10 TPLi 11 TPLi stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DGL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-GLUTAMIC ACID' _BMRB_code . _PDB_code DGL _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:16:58 2012 ; 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 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 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 . ? 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:17:54 2012 ; 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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code . _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:18:43 2012 ; 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 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_MUB _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-ACETYLMURAMIC ACID' _BMRB_code . _PDB_code MUB _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:20:30 2012 ; 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 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O11 O11 O . 0 . ? O10 O10 O . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H3 H3 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO6 HO6 H . 0 . ? H4 H4 H . 0 . ? H1' H1' H . 0 . ? HO1 HO1 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 C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C7 C8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C1 O1 ? ? SING C3 O3 ? ? SING C9 O3 ? ? SING C4 O4 ? ? SING C1 O5 ? ? SING C5 O5 ? ? SING C6 O6 ? ? DOUB C7 O7 ? ? SING C10 O11 ? ? DOUB C10 O10 ? ? SING C2 N2 ? ? SING C7 N2 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING N2 HN2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C3 H3 ? ? SING C9 H9 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O6 HO6 ? ? SING O4 H4 ? ? SING O11 H1' ? ? SING O1 HO1 ? ? stop_ save_ save_chem_comp_POP _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'PYROPHOSPHATE 2-' _BMRB_code . _PDB_code POP _Standard_residue_derivative . _Molecular_mass 175.959 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:23:14 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P1 P1 P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . -1 . ? O O O . 0 . ? P2 P2 P . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . -1 . ? HO2 HO2 H . 0 . ? HO5 HO5 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 P1 O1 ? ? SING P1 O2 ? ? SING P1 O3 ? ? SING P1 O ? ? SING O2 HO2 ? ? SING O P2 ? ? DOUB P2 O4 ? ? SING P2 O5 ? ? SING P2 O6 ? ? SING O5 HO5 ? ? stop_ save_ save_chem_comp_TPL _Saveframe_category polymer_residue _Mol_type complete _Name_common 1,4-trans-isoprene _BMRB_code TPLi _PDB_code . _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 . C . 0 . ? C2 . C . 0 . ? C3 . C . 0 . ? C4 . C . 0 . ? C5 . C . 0 . ? H11 . H . 0 . ? H12 . H . 0 . ? H2 . H . 0 . ? H41 . H . 0 . ? H42 . H . 0 . ? H51 . H . 0 . ? H52 . H . 0 . ? H53 . 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 ? ? DOUB C2 C3 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C5 H53 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_3LII 'Lactococcus lactis' 1358 Eubacteria . Lactococcus lactis 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 $entity_3LII 'cell free synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_3LII 1.2 mM . d6-DMSO 99 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANVE _Field_strength 750 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANVE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_DQF-COSY_ _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label $sample_1 save_ save_1H-1H_TOCSY_ _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-1H_NOESY_ _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_1H-15N_TOCSY_ _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_1H-15N_NOESY_ _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details 'The sample is disolved in pure DMSO so no pH was measured' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . . temperature 300 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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 3LII _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 ALA HA H 4.424 0.03 1 2 . 1 ALA HB H 1.341 0.03 1 3 . 2 DGL H H 8.068 0.03 1 4 . 2 DGL HA H 4.016 0.03 1 5 . 2 DGL HB2 H 1.785 0.03 2 6 . 2 DGL HB1 H 1.970 0.03 2 7 . 2 DGL HG2 H 1.786 0.03 2 8 . 2 DGL HG1 H 1.786 0.03 2 9 . 3 LYS H H 8.528 0.03 1 10 . 3 LYS HA H 4.234 0.03 1 11 . 3 LYS HB3 H 1.995 0.03 2 12 . 3 LYS HB2 H 2.263 0.03 2 13 . 3 LYS HG3 H 1.363 0.03 1 14 . 3 LYS HG2 H 1.363 0.03 1 15 . 3 LYS HD3 H 1.594 0.03 2 16 . 3 LYS HD2 H 1.709 0.03 2 17 . 3 LYS HE3 H 2.697 0.03 1 18 . 3 LYS HE2 H 2.697 0.03 1 19 . 4 DAL H H 8.971 0.03 1 20 . 4 DAL HA H 4.167 0.03 1 21 . 4 DAL HB1 H 1.225 0.03 1 22 . 5 DAL H H 8.156 0.03 1 23 . 5 DAL HA H 3.806 0.03 1 24 . 5 DAL HB1 H 1.202 0.03 1 25 . 6 NAG H1 H 4.735 0.03 1 26 . 6 NAG H2 H 3.056 0.03 1 27 . 6 NAG H3 H 3.249 0.03 1 28 . 6 NAG H4 H 3.054 0.03 1 29 . 6 NAG H5 H 3.056 0.03 1 30 . 6 NAG H61 H 3.617 0.03 9 31 . 6 NAG H62 H 3.451 0.03 9 32 . 7 MUB H1 H 5.221 0.03 1 33 . 7 MUB H2 H 3.660 0.03 1 34 . 7 MUB H3 H 3.456 0.03 1 35 . 7 MUB H4 H 4.054 0.03 1 36 . 7 MUB H5 H 3.945 0.03 1 37 . 7 MUB H61 H 3.601 0.03 1 38 . 7 MUB H62 H 3.377 0.03 1 39 . 7 MUB H81 H 1.837 0.03 4 40 . 7 MUB H82 H 1.837 0.03 4 41 . 7 MUB H83 H 1.837 0.03 4 42 . 7 MUB H111 H 1.117 0.03 4 43 . 7 MUB H112 H 1.117 0.03 4 44 . 7 MUB H113 H 1.117 0.03 4 45 . 8 POP PA P -12.230 . 1 46 . 8 POP PB P -10.930 . 1 47 . 9 TPLi H11 H 4.294 0.03 1 48 . 9 TPLi H12 H 4.234 0.03 1 49 . 9 TPLi H2 H 5.276 0.03 1 50 . 9 TPLi H41 H 1.584 0.03 9 51 . 9 TPLi H42 H 1.584 0.03 9 52 . 9 TPLi H51 H 1.227 0.03 4 53 . 9 TPLi H52 H 1.227 0.03 4 54 . 9 TPLi H53 H 1.227 0.03 4 55 . 10 TPLi H11 H 2.046 0.03 9 56 . 10 TPLi H12 H 1.972 0.03 9 57 . 10 TPLi H2 H 5.103 0.03 1 58 . 10 TPLi H41 H 1.650 0.03 1 59 . 10 TPLi H42 H 1.570 0.03 1 60 . 11 TPLi H11 H 2.030 0.03 1 61 . 11 TPLi H12 H 1.961 0.03 1 62 . 11 TPLi H2 H 5.074 0.03 1 stop_ save_