data_16612 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16612 _Entry.Title ; Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-18 _Entry.Accession_date 2009-11-18 _Entry.Last_release_date 2010-02-08 _Entry.Original_release_date 2010-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine. Distance restraints were obtained from 2H-13C REDOR from the 2H amantadine drug to a 13C labeled M2-TM in DMPC bilayers.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sarah Cady . D. . 16612 2 Klaus Schmidt-Rohr . . . 16612 3 Jun Wang . . . 16612 4 Cinque Soto . . . 16612 5 William DeGrado . F. . 16612 6 Mei Hong . . . 16612 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16612 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hong Group; Iowa State University' . 16612 2 . 'DeGrado Group; University of Pennsylvania' . 16612 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID amantadine . 16612 deuterium . 16612 influenza . 16612 m2 . 16612 REDOR . 16612 'solid-state NMR' . 16612 tetramer . 16612 transmembrane . 16612 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16612 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 16612 '15N chemical shifts' 7 16612 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-02-08 2009-11-18 original author . 16612 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1NYJ 'Oriented 15N SSNMR Model, apo' 16612 PDB 2H95 'Oriented 15N SSNMR Model with Amantadine' 16612 PDB 2KAD 'Chemical-Shift Constrained Model with Amantadine' 16612 PDB 2KQT 'BMRB Entry Tracking System' 16612 PDB 2RLF 'Solution NMR Model with Rimantadine' 16612 PDB 3BKD 'X-Ray Crystal Structure at high pH, apo' 16612 PDB 3C9J 'X-Ray crystal structure with Amantadine' 16612 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16612 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20130653 _Citation.Full_citation . _Citation.Title 'Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 463 _Citation.Journal_issue 7281 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 689 _Citation.Page_last 692 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sarah Cady . D. . 16612 1 2 Klaus Schmidt-Rohr . . . 16612 1 3 Jun Wang . . . 16612 1 4 Cinque Soto . S. . 16612 1 5 William Degrado . F. . 16612 1 6 Mei Hong . . . 16612 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID amantadine 16612 1 deuterium 16612 1 'influenza A' 16612 1 'lipid bilayer' 16612 1 M2 16612 1 REDOR 16612 1 'solid-state NMR' 16612 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16612 _Assembly.ID 1 _Assembly.Name M2-TM_amt _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11110 _Assembly.Enzyme_commission_number . _Assembly.Details 'amantadine-complexed M2-TM tetramer in DMPC bilayers' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 M2-TM_tetramer_monomer1 1 $M2-TM A . yes native no no . peptide . 16612 1 2 M2-TM_tetramer_monomer2 1 $M2-TM B . yes native no no . peptide . 16612 1 3 M2-TM_tetramer_monomer3 1 $M2-TM C . yes native no no . peptide . 16612 1 4 M2-TM_tetramer_monomer4 1 $M2-TM D . yes native no no . peptide . 16612 1 5 Amantadine 2 $308 E . no native no no . drug . 16612 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2kad . . 'solid-state NMR' . 'prior structure solved in DLPC bilayers by SSNMR' 'This new structure refines the N-terminus amantadine binding site which was not directly measured for 2KAD.' 16612 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'proton channel' 16612 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M2-TM _Entity.Sf_category entity _Entity.Sf_framecode M2-TM _Entity.Entry_ID 16612 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M2-TM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSDPLVVAASIIGILHLILW ILDRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 22-46 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment M2-TM _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25234 . entity_1 . . . . . 100.00 31 100.00 100.00 6.39e-06 . . . . 16612 1 2 no PDB 1MP6 . "Structure Of The Transmembrane Region Of The M2 Protein H+ Channel By Solid State Nmr Spectroscopy" . . . . . 100.00 25 100.00 100.00 1.06e-05 . . . . 16612 1 3 no PDB 1NYJ . "The Closed State Structure Of M2 Protein H+ Channel By Solid State Nmr Spectroscopy" . . . . . 100.00 25 100.00 100.00 1.06e-05 . . . . 16612 1 4 no PDB 2H95 . "Structure Of The Amantadine-Blocked Influenza A M2 Proton Channel Trans-Membrane Domain By Solid-State Nmr Spectroscopy" . . . . . 72.00 18 100.00 100.00 3.62e+00 . . . . 16612 1 5 no PDB 2KQT . "Solid-State Nmr Structure Of The M2 Transmembrane Peptide Of The Influenza A Virus In Dmpc Lipid Bilayers Bound To Deuterated A" . . . . . 100.00 25 100.00 100.00 1.06e-05 . . . . 16612 1 6 no PDB 2L0J . "Solid State Nmr Structure Of The M2 Proton Channel From Influenza A Virus In Hydrated Lipid Bilayer" . . . . . 100.00 44 100.00 100.00 3.80e-06 . . . . 16612 1 7 no PDB 2RLF . "Proton Channel M2 From Influenza A In Complex With Inhibitor Rimantadine" . . . . . 100.00 43 100.00 100.00 4.34e-06 . . . . 16612 1 8 no PDB 4QK7 . "Influenza A M2 Wild Type Tm Domain At High Ph In The Lipidic Cubic Phase Under Cryo Diffraction Conditions" . . . . . 100.00 27 100.00 100.00 1.06e-05 . . . . 16612 1 9 no PDB 4QKC . "Influenza A M2 Wild Type Tm Domain At Low Ph In The Lipidic Cubic Phase Under Cryo Diffraction Conditions" . . . . . 100.00 27 100.00 100.00 1.06e-05 . . . . 16612 1 10 no PDB 4QKL . "Influenza A M2 Wild Type Tm Domain At High Ph In The Lipidic Cubic Phase Under Room Temperature Diffraction Conditions" . . . . . 100.00 27 100.00 100.00 1.06e-05 . . . . 16612 1 11 no PDB 4QKM . "Influenza A M2 Wild Type Tm Domain At Low Ph In The Lipidic Cubic Phase Under Room Temperature Diffraction Conditions" . . . . . 100.00 27 100.00 100.00 1.06e-05 . . . . 16612 1 12 no DBJ BAB39517 . "membrane ion channel [Influenza A virus (A/parakeet/Chiba/1/97(H9N2))]" . . . . . 100.00 97 100.00 100.00 2.38e-07 . . . . 16612 1 13 no DBJ BAB39519 . "membrane ion channel [Influenza A virus (A/parakeet/Narita/92A/98(H9N2))]" . . . . . 100.00 97 100.00 100.00 2.38e-07 . . . . 16612 1 14 no DBJ BAD02354 . "matrix protein 2 [Influenza A virus (A/Yokohama/22/2002(H1N2))]" . . . . . 100.00 97 100.00 100.00 3.53e-06 . . . . 16612 1 15 no DBJ BAD02364 . "matrix protein 2 [Influenza A virus (A/Yokohama/47/2002(H1N2))]" . . . . . 100.00 97 100.00 100.00 3.53e-06 . . . . 16612 1 16 no DBJ BAD89308 . "membrane ion channel [Influenza A virus (A/chicken/Yamaguchi/7/2004(H5N1))]" . . . . . 100.00 97 100.00 100.00 4.59e-07 . . . . 16612 1 17 no EMBL CAA30887 . "M2 protein [Influenza A virus (A/Port Chalmers/1/1973-mouse adapted(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 18 no EMBL CAA30889 . "M2 protein [Influenza A virus (A/FW/1/1950(H1N1))]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 19 no EMBL CAA30891 . "M2 protein [Influenza A virus (A/Port Chalmers/1/1973(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 20 no EMBL CAA30893 . "M2 protein [Influenza A virus (A/Singapore/1/1957(H2N2))]" . . . . . 100.00 97 100.00 100.00 3.90e-06 . . . . 16612 1 21 no EMBL CAA41929 . "M2 matrix protein [Influenza A virus (A/nt/60/1968(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 22 no GB AAA19192 . "transmembrane protein [Influenza A virus (A/Leningrad/134/1957(H2N2))]" . . . . . 100.00 97 100.00 100.00 1.82e-07 . . . . 16612 1 23 no GB AAA19194 . "transmembrane protein [Influenza A virus (A/Leningrad/134/17/1957(H2N2))]" . . . . . 100.00 97 100.00 100.00 1.70e-07 . . . . 16612 1 24 no GB AAA19196 . "transmembrane protein [Influenza A virus (A/Leningrad/134/47/1957(H2N2))]" . . . . . 100.00 97 100.00 100.00 1.70e-07 . . . . 16612 1 25 no GB AAA43091 . "M2 protein [Influenza A virus (A/Bangkok/1/1979(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.11e-07 . . . . 16612 1 26 no GB AAA43276 . "membrane protein M2 [Influenza A virus (A/Aichi/2/1968(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 27 no PIR JN0393 . "matrix protein M2 - influenza A virus (strain A/USSR/90/77 [H1N1]) [Influenza A virus]" . . . . . 100.00 97 100.00 100.00 4.36e-07 . . . . 16612 1 28 no PIR MMIV2 . "matrix protein M2 - influenza A virus [Influenza A virus]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 29 no PIR S04057 . "matrix protein M2 - influenza A virus (strain FW/1/50) [Influenza A virus]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 30 no PIR S04061 . "matrix protein M2 - influenza A virus (strain Singapore/1/ 57) [Influenza A virus]" . . . . . 100.00 97 100.00 100.00 3.90e-06 . . . . 16612 1 31 no PIR S14617 . "matrix protein M2 - unidentified influenza virus [unidentified influenza virus]" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 32 no REF NP_859035 . "matrix protein 2 [Influenza A virus (A/Hong Kong/1073/99(H9N2))]" . . . . . 100.00 97 100.00 100.00 1.64e-07 . . . . 16612 1 33 no REF YP_308670 . "matrix protein 2 [Influenza A virus (A/goose/Guangdong/1/1996(H5N1))]" . . . . . 100.00 97 100.00 100.00 2.64e-07 . . . . 16612 1 34 no REF YP_308840 . "matrix protein 2 [Influenza A virus (A/New York/392/2004(H3N2))]" . . . . . 100.00 97 100.00 100.00 3.87e-06 . . . . 16612 1 35 no SP A4GBX8 . "RecName: Full=Matrix protein 2" . . . . . 100.00 97 100.00 100.00 4.36e-07 . . . . 16612 1 36 no SP A4GCH6 . "RecName: Full=Matrix protein 2" . . . . . 100.00 97 100.00 100.00 4.41e-06 . . . . 16612 1 37 no SP A4GCJ8 . "RecName: Full=Matrix protein 2" . . . . . 100.00 97 100.00 100.00 4.41e-06 . . . . 16612 1 38 no SP A4GCK9 . "RecName: Full=Matrix protein 2" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 39 no SP A4U7A7 . "RecName: Full=Matrix protein 2" . . . . . 100.00 97 100.00 100.00 3.98e-06 . . . . 16612 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'proton channel' 16612 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 SER . 16612 1 2 -2 SER . 16612 1 3 -1 ASP . 16612 1 4 0 PRO . 16612 1 5 1 LEU . 16612 1 6 2 VAL . 16612 1 7 3 VAL . 16612 1 8 4 ALA . 16612 1 9 5 ALA . 16612 1 10 6 SER . 16612 1 11 7 ILE . 16612 1 12 8 ILE . 16612 1 13 9 GLY . 16612 1 14 10 ILE . 16612 1 15 11 LEU . 16612 1 16 12 HIS . 16612 1 17 13 LEU . 16612 1 18 14 ILE . 16612 1 19 15 LEU . 16612 1 20 16 TRP . 16612 1 21 17 ILE . 16612 1 22 18 LEU . 16612 1 23 19 ASP . 16612 1 24 20 ARG . 16612 1 25 21 LEU . 16612 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 16612 1 . SER 2 2 16612 1 . ASP 3 3 16612 1 . PRO 4 4 16612 1 . LEU 5 5 16612 1 . VAL 6 6 16612 1 . VAL 7 7 16612 1 . ALA 8 8 16612 1 . ALA 9 9 16612 1 . SER 10 10 16612 1 . ILE 11 11 16612 1 . ILE 12 12 16612 1 . GLY 13 13 16612 1 . ILE 14 14 16612 1 . LEU 15 15 16612 1 . HIS 16 16 16612 1 . LEU 17 17 16612 1 . ILE 18 18 16612 1 . LEU 19 19 16612 1 . TRP 20 20 16612 1 . ILE 21 21 16612 1 . LEU 22 22 16612 1 . ASP 23 23 16612 1 . ARG 24 24 16612 1 . LEU 25 25 16612 1 stop_ save_ save_308 _Entity.Sf_category entity _Entity.Sf_framecode 308 _Entity.Entry_ID 16612 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 308 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 308 _Entity.Nonpolymer_comp_label $chem_comp_308 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 308 . 16612 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16612 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $M2-TM . 197911 virus . 'Influenzavirus A' 'Influenzavirus A' . . Virus . 'Influenzavirus A' . 'A/Udorn/307/1972 H3N2' . . . . . . . . . . . . . . . M . . . . 16612 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16612 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $M2-TM . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid-phase synthesis' . . 16612 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_308 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_308 _Chem_comp.Entry_ID 16612 _Chem_comp.ID 308 _Chem_comp.Provenance . _Chem_comp.Name (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 308 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2008-02-21 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 308 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms Amantadine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N' _Chem_comp.Formula_weight 151.249 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C9J _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 14:59:34 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C2CC3CC1CC(C2)(C3)N SMILES 'OpenEye OEToolkits' 1.5.0 16612 308 C1C2CC3CC1CC(C2)(C3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16612 308 DKNWSYNQZKUICI-CHIWXEEVSA-N InChIKey InChI 1.03 16612 308 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10- InChI InChI 1.03 16612 308 NC12CC3CC(C1)CC(C2)C3 SMILES ACDLabs 10.04 16612 308 NC12CC3CC(CC(C3)C1)C2 SMILES CACTVS 3.341 16612 308 NC12CC3CC(CC(C3)C1)C2 SMILES_CANONICAL CACTVS 3.341 16612 308 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine 'SYSTEMATIC NAME' ACDLabs 10.04 16612 308 adamantan-1-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16612 308 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . -14.735 . 14.685 . -1.856 . 2.693 0.000 -0.064 1 . 16612 308 C10 . C10 . . C . . N 0 . . . . no no . . . . -14.859 . 14.348 . -3.353 . 1.224 0.000 -0.032 2 . 16612 308 C7 . C7 . . C . . N 0 . . . . no no . . . . -16.099 . 13.385 . -3.659 . 0.700 -1.273 -0.699 3 . 16612 308 C1 . C1 . . C . . N 0 . . . . no no . . . . -16.190 . 12.836 . -5.144 . -0.830 -1.273 -0.666 4 . 16612 308 C8 . C8 . . C . . N 0 . . . . no no . . . . -15.095 . 15.549 . -4.310 . 0.745 0.050 1.420 5 . 16612 308 C5 . C5 . . C . . N 0 . . . . no no . . . . -15.240 . 15.058 . -5.832 . -0.784 0.050 1.453 6 . 16612 308 C6 . C6 . . C . . N 0 . . . . no no . . . . -16.364 . 13.977 . -6.137 . -1.309 -1.224 0.786 7 . 16612 308 C4 . C4 . . C . . N 0 . . . . no no . . . . -13.846 . 14.474 . -6.194 . -1.311 1.273 0.700 8 . 16612 308 C9 . C9 . . C . . N 0 . . . . no no . . . . -13.466 . 13.856 . -3.751 . 0.698 1.224 -0.785 9 . 16612 308 C3 . C3 . . C . . N 0 . . . . no no . . . . -13.637 . 13.266 . -5.221 . -0.831 1.224 -0.752 10 . 16612 308 C2 . C2 . . C . . N 0 . . . . no no . . . . -14.816 . 12.221 . -5.486 . -1.356 -0.050 -1.419 11 . 16612 308 HN1 . HN1 . . H . . N 0 . . . . no no . . . . -14.708 . 13.838 . -1.324 . 3.064 0.831 0.371 12 . 16612 308 HN1A . HN1A . . H . . N 0 . . . . no no . . . . -13.894 . 15.203 . -1.700 . 3.064 -0.831 0.371 13 . 16612 308 H7 . H7 . . H . . N 0 . . . . no no . . . . -16.015 . 12.516 . -2.990 . 1.041 -1.309 -1.733 14 . 16612 308 H7A . H7A . . H . . N 0 . . . . no no . . . . -17.002 . 13.993 . -3.503 . 1.075 -2.145 -0.162 15 . 16612 308 H1 . H1 . . H . . N 0 . . . . no no . . . . -17.032 . 12.131 . -5.207 . -1.203 -2.181 -1.141 16 . 16612 308 H8 . H8 . . H . . N 0 . . . . no no . . . . -16.019 . 16.066 . -4.012 . 1.120 -0.822 1.957 17 . 16612 308 H8A . H8A . . H . . N 0 . . . . no no . . . . -14.230 . 16.225 . -4.242 . 1.119 0.957 1.895 18 . 16612 308 H5 . H5 . . H . . N 0 . . . . no no . . . . -15.562 . 15.921 . -6.433 . -1.125 0.085 2.487 19 . 16612 308 H6 . H6 . . H . . N 0 . . . . no no . . . . -16.258 . 13.602 . -7.166 . -2.398 -1.224 0.809 20 . 16612 308 H6A . H6A . . H . . N 0 . . . . no no . . . . -17.364 . 14.424 . -6.038 . -0.934 -2.095 1.322 21 . 16612 308 H4 . H4 . . H . . N 0 . . . . no no . . . . -13.821 . 14.142 . -7.242 . -2.400 1.273 0.723 22 . 16612 308 H4A . H4A . . H . . N 0 . . . . no no . . . . -13.049 . 15.225 . -6.088 . -0.937 2.181 1.175 23 . 16612 308 H9 . H9 . . H . . N 0 . . . . no no . . . . -12.740 . 14.682 . -3.741 . 1.072 2.131 -0.310 24 . 16612 308 H9A . H9A . . H . . N 0 . . . . no no . . . . -13.082 . 13.101 . -3.049 . 1.039 1.188 -1.819 25 . 16612 308 H3 . H3 . . H . . N 0 . . . . no no . . . . -12.720 . 12.680 . -5.383 . -1.206 2.095 -1.288 26 . 16612 308 H2 . H2 . . H . . N 0 . . . . no no . . . . -14.655 . 11.334 . -4.856 . -1.015 -0.085 -2.454 27 . 16612 308 H2A . H2A . . H . . N 0 . . . . no no . . . . -14.810 . 11.948 . -6.552 . -2.445 -0.050 -1.396 28 . 16612 308 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C10 no N 1 . 16612 308 2 . SING C10 C7 no N 2 . 16612 308 3 . SING C10 C8 no N 3 . 16612 308 4 . SING C10 C9 no N 4 . 16612 308 5 . SING C7 C1 no N 5 . 16612 308 6 . SING C1 C6 no N 6 . 16612 308 7 . SING C1 C2 no N 7 . 16612 308 8 . SING C8 C5 no N 8 . 16612 308 9 . SING C5 C6 no N 9 . 16612 308 10 . SING C5 C4 no N 10 . 16612 308 11 . SING C4 C3 no N 11 . 16612 308 12 . SING C9 C3 no N 12 . 16612 308 13 . SING C3 C2 no N 13 . 16612 308 14 . SING N1 HN1 no N 14 . 16612 308 15 . SING N1 HN1A no N 15 . 16612 308 16 . SING C7 H7 no N 16 . 16612 308 17 . SING C7 H7A no N 17 . 16612 308 18 . SING C1 H1 no N 18 . 16612 308 19 . SING C8 H8 no N 19 . 16612 308 20 . SING C8 H8A no N 20 . 16612 308 21 . SING C5 H5 no N 21 . 16612 308 22 . SING C6 H6 no N 22 . 16612 308 23 . SING C6 H6A no N 23 . 16612 308 24 . SING C4 H4 no N 24 . 16612 308 25 . SING C4 H4A no N 25 . 16612 308 26 . SING C9 H9 no N 26 . 16612 308 27 . SING C9 H9A no N 27 . 16612 308 28 . SING C3 H3 no N 28 . 16612 308 29 . SING C2 H2 no N 29 . 16612 308 30 . SING C2 H2A no N 30 . 16612 308 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SID-M2-TM_4x _Sample.Sf_category sample _Sample.Sf_framecode SID-M2-TM_4x _Sample.Entry_ID 16612 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'M2-TM labeled at [U-13C,15N] labeled at S31, I32, D44 reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM pH 7.5 phosphate buffer, 50% hydration' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M2-TM '[U-99% 13C; U-99% 15N] at S31, I32 and D44' . . 1 $M2-TM . . 5.8 . . mg .1 . . . 16612 1 2 DMPC 'natural abundance' . . . . . . 21.6 . . mg .1 . . . 16612 1 3 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16612 1 6 NaN3 'natural abundance' . . . . . . .1 . . mM . . . . 16612 1 7 d15-1-aminoadamantane*HCl [U-2H] . . 2 $308 . . .42 . . mg .05 . . . 16612 1 stop_ save_ save_SID-M2-TM_1x _Sample.Sf_category sample _Sample.Sf_framecode SID-M2-TM_1x _Sample.Entry_ID 16612 _Sample.ID 2 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'M2-TM labeled at [U-13C,15N] labeled at S31, I32, D44 reconstituted in DMPC liposomes and 10 mM phosphate buffer with 0.25 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM pH 7.5 phosphate buffer, 50% hydration' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M2-TM '[U-99% 13C; U-99% 15N] at S31, I32 and D44' . . 1 $M2-TM . . 5.0 . . mg .1 . . . 16612 2 2 DMPC 'natural abundance' . . . . . . 10.4 . . mg .1 . . . 16612 2 3 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 2 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16612 2 6 NaN3 'natural abundance' . . . . . . 0.1 . . mM . . . . 16612 2 7 d15-1-aminoadamantane*HCl [U-2H] . . 2 $308 . . 0.09 . . mg .05 . . . 16612 2 stop_ save_ save_LVAG-M2-TM_4x _Sample.Sf_category sample _Sample.Sf_framecode LVAG-M2-TM_4x _Sample.Entry_ID 16612 _Sample.ID 3 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'M2-TM labeled at [U-13C,15N] labeled at L26, V27, A29, G34, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM pH 7.5 phosphate buffer, 50% hydration' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M2-TM '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' . . 1 $M2-TM . . 5.2 . . mg .1 . . . 16612 3 2 DMPC 'natural abundance' . . . . . . 19.9 . . mg .1 . . . 16612 3 3 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 3 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 3 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16612 3 6 NaN3 'natural abundance' . . . . . . .1 . . mM . . . . 16612 3 7 d15-1-aminoadamantane*HCl [U-2H] . . 2 $308 . . 0.38 . . mg .05 . . . 16612 3 stop_ save_ save_Unlabeled-M2-TM_4x _Sample.Sf_category sample _Sample.Sf_framecode Unlabeled-M2-TM_4x _Sample.Entry_ID 16612 _Sample.ID 4 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'Unlabeled, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 4 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM pH 7.5 phosphate buffer, 50% hydration' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M2-TM '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' . . 1 $M2-TM . . 7 . . mg .1 . . . 16612 4 2 DMPC 'natural abundance' . . . . . . 27 . . mg .1 . . . 16612 4 3 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 4 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 4 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16612 4 6 NaN3 'natural abundance' . . . . . . .1 . . mM . . . . 16612 4 7 d15-1-aminoadamantane*HCl [U-2H] . . 2 $308 . . 2.0 . . mg .05 . . . 16612 4 stop_ save_ save_Unlabeled-M2-TM_1x _Sample.Sf_category sample _Sample.Sf_framecode Unlabeled-M2-TM_1x _Sample.Entry_ID 16612 _Sample.ID 5 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'Unlabeled, reconstituted in DMPC liposomes and 10 mM phosphate buffer with 1 mole d15-amantadine per mole of M2-TM added to final liposome pellet.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM pH 7.5 phosphate buffer, 50% hydration' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M2-TM '[U-99% 13C; U-99% 15N] at L26, V27, A29 and G34' . . 1 $M2-TM . . 7 . . mg .1 . . . 16612 5 2 DMPC 'natural abundance' . . . . . . 27 . . mg .1 . . . 16612 5 3 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 5 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 16612 5 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16612 5 6 NaN3 'natural abundance' . . . . . . .1 . . mM . . . . 16612 5 7 d15-1-aminoadamantane*HCl [U-2H] . . 2 $308 . . 0.5 . . mg .05 . . . 16612 5 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16612 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Sample conditions for low temperature 13C-13C, 13C-15N, and REDOR distance measurement experiments.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 16612 1 pressure 1 . atm 16612 1 temperature 243 . K 16612 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16612 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' ; Bruker BioSpin 15 Fortune Drive Billerica, MA 01821 ; http://brukerbiospin.com/ 16612 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16612 1 collection 16612 1 'data analysis' 16612 1 'peak picking' 16612 1 processing 16612 1 stop_ save_ save_MATLAB _Software.Sf_category software _Software.Sf_framecode MATLAB _Software.Entry_ID 16612 _Software.ID 2 _Software.Name MATLAB _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'The MathWorks' . . 16612 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'REDOR simulation' 16612 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16612 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16612 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16612 3 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16612 _Software.ID 4 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16612 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16612 4 collection 16612 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16612 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '2H-13C REDOR, 13C-13C Correlation, 15N-13C Correlation' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16612 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '2H Static' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16612 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 400 '2H-13C REDOR, 13C-13C Correlation, 15N-13C Correlation' . . 16612 1 2 spectrometer_2 Bruker Avance . 600 '2H Static' . . 16612 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16612 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C Spin Diffusion' no . . . . . . . . . . 1 $SID-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 2 '2D 13C-13C Spin Diffusion' no . . . . . . . . . . 2 $SID-M2-TM_1x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 3 '2D 13C-13C Spin Diffusion' no . . . . . . . . . . 3 $LVAG-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 4 '2D 13C-15N HETCOR' no . . . . . . . . . . 1 $SID-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 5 '2D 13C-15N HETCOR' no . . . . . . . . . . 2 $SID-M2-TM_1x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 6 '2D 13C-15N HETCOR' no . . . . . . . . . . 3 $LVAG-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 7 '1D 2H-13C REDOR, single 13C pulse' no . . . . . . . . . . 1 $SID-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 8 '1D 2H-13C REDOR, single 13C pulse' no . . . . . . . . . . 2 $SID-M2-TM_1x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 9 '1D 2H-13C REDOR, single 13C pulse' no . . . . . . . . . . 3 $LVAG-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 10 '1D 2H-13C REDOR, single 13C pulse' no . . . . . . . . . . 1 $SID-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 11 '1D 2H-13C REDOR, single 2H pulse' no . . . . . . . . . . 1 $SID-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 12 '1D 2H-13C REDOR, single 2H pulse' no . . . . . . . . . . 2 $SID-M2-TM_1x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 13 '1D 2H-13C REDOR, single 2H pulse' no . . . . . . . . . . 3 $LVAG-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16612 1 14 '2H Static Quadrupolar Echo' no . . . . . . . . . . 4 $Unlabeled-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16612 1 15 '2H Static Quadrupolar Echo' no . . . . . . . . . . 5 $Unlabeled-M2-TM_1x solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16612 1 16 '2H Static Quadrupolar Echo' no . . . . . . . . . . 3 $LVAG-M2-TM_4x solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16612 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16612 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 16612 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 16612 1 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16612 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C Spin Diffusion' . . . 16612 1 3 '2D 13C-13C Spin Diffusion' . . . 16612 1 4 '2D 13C-15N HETCOR' . . . 16612 1 6 '2D 13C-15N HETCOR' . . . 16612 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 $TOPSPIN . . 16612 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _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 5 5 LEU C C 13 178.0 0.9 . 1 . . . . 1 LEU C . 16612 1 2 . 1 1 5 5 LEU CA C 13 57.5 0.7 . 1 . . . . 1 LEU CA . 16612 1 3 . 1 1 5 5 LEU CB C 13 41.2 1.4 . 1 . . . . 1 LEU CB . 16612 1 4 . 1 1 5 5 LEU CD1 C 13 25.9 0.9 . 2 . . . . 1 LEU CD1 . 16612 1 5 . 1 1 5 5 LEU CD2 C 13 22.9 0.8 . 2 . . . . 1 LEU CD2 . 16612 1 6 . 1 1 5 5 LEU CG C 13 26.8 0.7 . 1 . . . . 1 LEU CG . 16612 1 7 . 1 1 5 5 LEU N N 15 117.5 2.0 . 1 . . . . 1 LEU N . 16612 1 8 . 1 1 6 6 VAL C C 13 180.0 0.6 . 1 . . . . 2 VAL C . 16612 1 9 . 1 1 6 6 VAL CA C 13 63.1 0.7 . 1 . . . . 2 VAL CA . 16612 1 10 . 1 1 6 6 VAL CB C 13 31.3 0.7 . 1 . . . . 2 VAL CB . 16612 1 11 . 1 1 6 6 VAL CG1 C 13 22.9 0.6 . 2 . . . . 2 VAL CG1 . 16612 1 12 . 1 1 6 6 VAL CG2 C 13 21.0 0.6 . 2 . . . . 2 VAL CG2 . 16612 1 13 . 1 1 6 6 VAL N N 15 119.8 1.5 . 1 . . . . 2 VAL N . 16612 1 14 . 1 1 8 8 ALA C C 13 178.7 1.0 . 1 . . . . 4 ALA C . 16612 1 15 . 1 1 8 8 ALA CA C 13 55.1 0.7 . 1 . . . . 4 ALA CA . 16612 1 16 . 1 1 8 8 ALA CB C 13 17.9 1.0 . 1 . . . . 4 ALA CB . 16612 1 17 . 1 1 8 8 ALA N N 15 120.8 1.7 . 1 . . . . 4 ALA N . 16612 1 18 . 1 1 10 10 SER C C 13 174.5 0.6 . 1 . . . . 6 SER C . 16612 1 19 . 1 1 10 10 SER CA C 13 62.7 0.7 . 1 . . . . 6 SER CA . 16612 1 20 . 1 1 10 10 SER CB C 13 61.2 0.9 . 1 . . . . 6 SER CB . 16612 1 21 . 1 1 10 10 SER N N 15 120.8 1.4 . 1 . . . . 6 SER N . 16612 1 22 . 1 1 12 12 ILE C C 13 177.3 0.8 . 1 . . . . 8 ILE C . 16612 1 23 . 1 1 12 12 ILE CA C 13 65.7 0.7 . 1 . . . . 8 ILE CA . 16612 1 24 . 1 1 12 12 ILE CB C 13 37.6 0.9 . 1 . . . . 8 ILE CB . 16612 1 25 . 1 1 12 12 ILE CD1 C 13 14.1 0.9 . 1 . . . . 8 ILE CD1 . 16612 1 26 . 1 1 12 12 ILE CG1 C 13 29.9 0.8 . 1 . . . . 8 ILE CG1 . 16612 1 27 . 1 1 12 12 ILE CG2 C 13 16.9 0.6 . 1 . . . . 8 ILE CG2 . 16612 1 28 . 1 1 12 12 ILE N N 15 122.8 1.4 . 1 . . . . 8 ILE N . 16612 1 29 . 1 1 13 13 GLY C C 13 176.8 0.8 . 1 . . . . 9 GLY C . 16612 1 30 . 1 1 13 13 GLY CA C 13 46.6 0.8 . 1 . . . . 9 GLY CA . 16612 1 31 . 1 1 13 13 GLY N N 15 110.2 1.8 . 1 . . . . 9 GLY N . 16612 1 32 . 1 1 23 23 ASP C C 13 177.4 0.6 . 1 . . . . 19 ASP C . 16612 1 33 . 1 1 23 23 ASP CA C 13 57.3 0.7 . 1 . . . . 19 ASP CA . 16612 1 34 . 1 1 23 23 ASP CB C 13 44.1 1.4 . 1 . . . . 19 ASP CB . 16612 1 35 . 1 1 23 23 ASP CG C 13 178.2 0.4 . 1 . . . . 19 ASP CG . 16612 1 36 . 1 1 23 23 ASP N N 15 118.7 1.2 . 1 . . . . 19 ASP N . 16612 1 stop_ save_