data_16907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16907 _Entry.Title ; The hemagglutinin fusion peptide (H1 subtype) at pH 7.4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-29 _Entry.Accession_date 2010-04-29 _Entry.Last_release_date . _Entry.Original_release_date . _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 SOLUTION _Entry.Details . _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 Justin Lorieau . L. . 16907 2 John Louis . M. . 16907 3 Ad Bax . . . 16907 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' . 16907 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'fusion peptide' . 16907 hemagglutinin . 16907 influenza . 16907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16907 heteronucl_NOEs 2 16907 heteronucl_T1_relaxation 2 16907 heteronucl_T2_relaxation 2 16907 H_exch_rates 1 16907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 16907 '15N chemical shifts' 23 16907 '1H chemical shifts' 147 16907 'heteronuclear NOE values' 43 16907 'H exchange rates' 22 16907 'T1 relaxation values' 43 16907 'T2 relaxation values' 43 16907 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 2 . . 2013-10-25 2010-04-29 update author 'add other data (1H spin-lock)' 16907 1 . . 2010-07-28 2010-04-29 original author 'original release' 16907 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16907 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20534508 _Citation.Full_citation . _Citation.Title 'The complete influenza hemagglutinin fusion domain adopts a tight helical hairpin arrangement at the lipid:water interface.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 107 _Citation.Journal_issue 25 _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 11341 _Citation.Page_last 11346 _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 Justin Lorieau . L. . 16907 1 2 John Louis . M. . 16907 1 3 Ad Bax . . . 16907 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Fusion peptide' 16907 1 Hemagglutinin 16907 1 'Membrane protein' 16907 1 NMR 16907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16907 _Assembly.ID 1 _Assembly.Name HAfp _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 HAfp 1 $HAfp A . yes native no no . . . 16907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HAfp _Entity.Sf_category entity _Entity.Sf_framecode HAfp _Entity.Entry_ID 16907 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HAfp _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLFGAIAGFIEGGWTGMIDG WYGSGKKKKD ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 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 26507 . HAfp23 . . . . . 100.00 30 100.00 100.00 5.29e-10 . . . . 16907 1 2 no PDB 1RD8 . "Crystal Sructure Of The 1918 Human H1 Hemagglutinin Precursor (Ha0)" . . . . . 76.67 182 100.00 100.00 2.33e-07 . . . . 16907 1 3 no PDB 1RU7 . "1934 Human H1 Hemagglutinin" . . . . . 76.67 160 100.00 100.00 1.81e-06 . . . . 16907 1 4 no PDB 1RVX . "1934 H1 Hemagglutinin In Complex With Lsta" . . . . . 76.67 160 100.00 100.00 1.81e-06 . . . . 16907 1 5 no PDB 1RVZ . "1934 H1 Hemagglutinin In Complex With Lstc" . . . . . 76.67 160 100.00 100.00 1.81e-06 . . . . 16907 1 6 no PDB 2KXA . "The Hemagglutinin Fusion Peptide (H1 Subtype) At Ph 7.4" . . . . . 100.00 30 100.00 100.00 5.29e-10 . . . . 16907 1 7 no PDB 2WRG . "Structure Of H1 1918 Hemagglutinin With Human Receptor" . . . . . 76.67 222 100.00 100.00 2.74e-07 . . . . 16907 1 8 no PDB 2WRH . "Structure Of H1 Duck Albert Hemagglutinin With Human Receptor" . . . . . 76.67 222 100.00 100.00 2.47e-07 . . . . 16907 1 9 no PDB 3GBN . "Crystal Structure Of Fab Cr6261 In Complex With The 1918 H1n1 Influenza Virus Hemagglutinin" . . . . . 76.67 179 100.00 100.00 1.78e-06 . . . . 16907 1 10 no PDB 3LZF . "Crystal Structure Of Fab 2d1 In Complex With The 1918 Influenza Virus Hemagglutinin" . . . . . 76.67 179 100.00 100.00 1.78e-06 . . . . 16907 1 11 no PDB 3R2X . "Crystal Structure Of The De Novo Designed Binding Protein Hb36.3 In Complex The The 1918 Influenza Virus Hemagglutinin" . . . . . 76.67 179 100.00 100.00 1.78e-06 . . . . 16907 1 12 no PDB 4EEF . "Crystal Structure Of The Designed Inhibitor Protein F-Hb80.4 In Complex With The 1918 Influenza Virus Hemagglutinin." . . . . . 76.67 179 100.00 100.00 1.78e-06 . . . . 16907 1 13 no PDB 4F3Z . "Crystal Structure Of A Swine H1n2 Influenza Virus Hemagglutinin" . . . . . 76.67 179 100.00 100.00 2.07e-06 . . . . 16907 1 14 no PDB 4GXU . "Crystal Structure Of Antibody 1f1 Bound To The 1918 Influenza Hemagglutinin" . . . . . 76.67 176 100.00 100.00 1.73e-06 . . . . 16907 1 15 no PDB 4GXX . 'Crystal Structure Of The "avianized" 1918 Influenza Virus Hemagglutinin' . . . . . 76.67 176 100.00 100.00 1.73e-06 . . . . 16907 1 16 no PDB 4JUG . "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutant D225g" . . . . . 76.67 170 100.00 100.00 4.06e-07 . . . . 16907 1 17 no PDB 4JUH . "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutant D225g Complexed With Avian Receptor Analogue Lsta" . . . . . 76.67 170 100.00 100.00 4.06e-07 . . . . 16907 1 18 no PDB 4JUJ . "Crystal Structure Of 1918 Pandemic Influenza Virus Hemagglutinin Mutnat D225g Complexed With Human Receptor Analogue Lstc" . . . . . 76.67 170 100.00 100.00 4.06e-07 . . . . 16907 1 19 no PDB 4PY8 . "Crystal Structure Of Fab 3.1 In Complex With The 1918 Influenza Virus Hemagglutinin" . . . . . 76.67 179 100.00 100.00 1.78e-06 . . . . 16907 1 20 no PDB 5BNY . "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6)" . . . . . 76.67 191 100.00 100.00 1.88e-07 . . . . 16907 1 21 no PDB 5BQY . "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6) In Complex With Avian-like Receptor Lsta" . . . . . 76.67 191 100.00 100.00 1.88e-07 . . . . 16907 1 22 no PDB 5BQZ . "Crystal Structure Of Hemagglutinin Of A/chicken/guangdong/s1311/2010 (h6n6) In Complex With Human-like Receptor Lstc" . . . . . 76.67 191 100.00 100.00 1.88e-07 . . . . 16907 1 23 no DBJ BAA00718 . "polyprotein precursor [Influenza A virus (A/swine/Cambridge/1939(H1N1))]" . . . . . 76.67 565 100.00 100.00 4.70e-08 . . . . 16907 1 24 no DBJ BAA00722 . "polyprotein precursor, partial [Influenza A virus (A/Yamagata/120/1986(H1N1))]" . . . . . 76.67 385 100.00 100.00 2.51e-07 . . . . 16907 1 25 no DBJ BAA01280 . "haemagglutinin [Influenza A virus (A/mallard/Alberta/35/1976(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.67e-07 . . . . 16907 1 26 no DBJ BAA02765 . "hemagglutinin [Influenza A virus (A/Bangkok/10/83(H1N1))], partial [Influenza A virus (A/Bangkok/10/1983(H1N1))]" . . . . . 73.33 141 100.00 100.00 1.63e-06 . . . . 16907 1 27 no DBJ BAA02766 . "hemagglutinin, partial [Influenza A virus (A/Yamagata/120/1986(H1N1))]" . . . . . 76.67 141 100.00 100.00 5.03e-07 . . . . 16907 1 28 no EMBL CAA24272 . "haemagglutinin [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" . . . . . 76.67 566 100.00 100.00 8.75e-08 . . . . 16907 1 29 no EMBL CAA35094 . "haemagglutinin precursor [Influenza A virus (A/CHR/157/83(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.05e-07 . . . . 16907 1 30 no EMBL CAA42444 . "polyprotein, partial [Influenza A virus (A/NIB/4/1988(H1N1))]" . . . . . 53.33 354 100.00 100.00 1.31e-01 . . . . 16907 1 31 no EMBL CAA82950 . "hemagglutinin precursor [Influenza A virus (A/swine/Germany/2/1981(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.19e-07 . . . . 16907 1 32 no EMBL CAA86560 . "hemagglutinin precursor [Influenza A virus (A/swine/Germany/8533/1991(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.25e-07 . . . . 16907 1 33 no GB AAA16879 . "hemagglutinin [Influenza A virus (A/duck/WI/1938/80 (H1N1))]" . . . . . 76.67 566 100.00 100.00 1.19e-07 . . . . 16907 1 34 no GB AAA16880 . "hemagglutinin [Influenza A virus (A/duck/WI/259/80(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.10e-07 . . . . 16907 1 35 no GB AAA19934 . "hemagglutinin [Influenza A virus (A/swine/St-Hyacinthe/106/1991(H1))]" . . . . . 76.67 566 100.00 100.00 6.11e-08 . . . . 16907 1 36 no GB AAA43171 . "hemagglutinin [Influenza A virus (A/Leningrad/1954/1(H1N1))]" . . . . . 76.67 566 100.00 100.00 9.73e-08 . . . . 16907 1 37 no GB AAA43172 . "hemagglutinin [Influenza A virus (A/Kiev/59/1979(H1N1))]" . . . . . 76.67 566 100.00 100.00 1.10e-07 . . . . 16907 1 38 no PIR HMIV . "hemagglutinin precursor - influenza A virus (strain A/PR/8/ 34) [Influenza A virus]" . . . . . 76.67 566 100.00 100.00 8.75e-08 . . . . 16907 1 39 no PIR HMIV17 . "hemagglutinin precursor - influenza A virus (strain A/Swine/ Indiana/1726/88 [H1N1]) [Influenza A virus]" . . . . . 76.67 566 100.00 100.00 7.64e-08 . . . . 16907 1 40 no PIR HMIV5 . "hemagglutinin precursor - influenza A virus (strain A/WSN/33 [H0N1]) [Influenza A virus]" . . . . . 76.67 565 100.00 100.00 9.26e-08 . . . . 16907 1 41 no PIR HMIVN1 . "hemagglutinin precursor - influenza A virus (strain A/swine/ NJ/11/76[H1N1]) [Influenza A virus]" . . . . . 76.67 566 100.00 100.00 7.64e-08 . . . . 16907 1 42 no PIR HMIVSA . "hemagglutinin precursor - influenza A virus (strain A/ shearwater/Australia/1/72 [H6N5]) [Influenza A virus]" . . . . . 76.67 566 100.00 100.00 2.72e-07 . . . . 16907 1 43 no PRF 0707273A . "hemagglutinin [Influenza A virus]" . . . . . 76.67 566 100.00 100.00 8.75e-08 . . . . 16907 1 44 no REF NP_040980 . "haemagglutinin [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" . . . . . 76.67 566 100.00 100.00 8.75e-08 . . . . 16907 1 45 no REF YP_163736 . "HA2 [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" . . . . . 76.67 222 100.00 100.00 2.94e-06 . . . . 16907 1 46 no SP A3DRP0 . "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " . . . . . 76.67 566 100.00 100.00 1.19e-07 . . . . 16907 1 47 no SP A4GBX7 . "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " . . . . . 76.67 566 100.00 100.00 1.16e-07 . . . . 16907 1 48 no SP A4GCH5 . "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " . . . . . 76.67 566 100.00 100.00 1.09e-07 . . . . 16907 1 49 no SP A4GCI6 . "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " . . . . . 76.67 566 100.00 100.00 1.19e-07 . . . . 16907 1 50 no SP A4GCJ7 . "RecName: Full=Hemagglutinin; Contains: RecName: Full=Hemagglutinin HA1 chain; Contains: RecName: Full=Hemagglutinin HA2 chain; " . . . . . 76.67 566 100.00 100.00 8.92e-08 . . . . 16907 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Membrane fusion' 16907 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 . GLY . 16907 1 2 . LEU . 16907 1 3 . PHE . 16907 1 4 . GLY . 16907 1 5 . ALA . 16907 1 6 . ILE . 16907 1 7 . ALA . 16907 1 8 . GLY . 16907 1 9 . PHE . 16907 1 10 . ILE . 16907 1 11 . GLU . 16907 1 12 . GLY . 16907 1 13 . GLY . 16907 1 14 . TRP . 16907 1 15 . THR . 16907 1 16 . GLY . 16907 1 17 . MET . 16907 1 18 . ILE . 16907 1 19 . ASP . 16907 1 20 . GLY . 16907 1 21 . TRP . 16907 1 22 . TYR . 16907 1 23 . GLY . 16907 1 24 . SER . 16907 1 25 . GLY . 16907 1 26 . LYS . 16907 1 27 . LYS . 16907 1 28 . LYS . 16907 1 29 . LYS . 16907 1 30 . ASP . 16907 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 . GLY 1 1 16907 1 . LEU 2 2 16907 1 . PHE 3 3 16907 1 . GLY 4 4 16907 1 . ALA 5 5 16907 1 . ILE 6 6 16907 1 . ALA 7 7 16907 1 . GLY 8 8 16907 1 . PHE 9 9 16907 1 . ILE 10 10 16907 1 . GLU 11 11 16907 1 . GLY 12 12 16907 1 . GLY 13 13 16907 1 . TRP 14 14 16907 1 . THR 15 15 16907 1 . GLY 16 16 16907 1 . MET 17 17 16907 1 . ILE 18 18 16907 1 . ASP 19 19 16907 1 . GLY 20 20 16907 1 . TRP 21 21 16907 1 . TYR 22 22 16907 1 . GLY 23 23 16907 1 . SER 24 24 16907 1 . GLY 25 25 16907 1 . LYS 26 26 16907 1 . LYS 27 27 16907 1 . LYS 28 28 16907 1 . LYS 29 29 16907 1 . ASP 30 30 16907 1 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 16907 _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 $HAfp . 11320 virus . 'Influenza A virus' 'Influenza virus type A' . 00.046.0.01 Viruses . 'Influenzavirus A' 'Influenza virus type A' H1 . . . . . . . . . . . . . . . . . 'Hemagglutinin fusion peptide, H1 subtype' . . 16907 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 16907 _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 $HAfp . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pET15b . . . . . . 16907 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HAfp_H2O_1 _Sample.Sf_category sample _Sample.Sf_framecode HAfp_H2O_1 _Sample.Entry_ID 16907 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The hemagglutinin fusion peptide subtype H1 at pH 7.4 in DPC micelles' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '93% H2O/7% D2O' _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 HAfp '[U-13C; U-15N; U-2H]' . . 1 $HAfp . . . 0.6 0.8 mM . . . . 16907 1 2 D2O [U-2H] . . . . . . 7 . . % . . . . 16907 1 3 TRIS '[U-99% 2H]' . . . . . . 25 . . mM . . . . 16907 1 4 DPC '[U-99% 2H]' . . . . . . . 130 180 mM . . . . 16907 1 stop_ save_ save_HAfp_D2O_1 _Sample.Sf_category sample _Sample.Sf_framecode HAfp_D2O_1 _Sample.Entry_ID 16907 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The hemagglutinin fusion peptide subtype H1 at pH 7.4 in DPC micelles' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _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 HAfp '[U-13C; U-15N]' . . 1 $HAfp . . . 0.6 0.8 mM . . . . 16907 2 2 TRIS '[U-99% 2H]' . . . . . . 25 . . mM . . . . 16907 2 3 DPC '[U-99% 2H]' . . . . . . . 130 180 mM . . . . 16907 2 stop_ save_ save_HAfp_H2O_2 _Sample.Sf_category sample _Sample.Sf_framecode HAfp_H2O_2 _Sample.Entry_ID 16907 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The hemagglutinin fusion peptide subtype H1 at pH 7.4 in DPC micelles' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '93% H2O/7% D2O' _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 HAfp '[U-13C; U-15N]' . . 1 $HAfp . . . 0.6 0.8 mM . . . . 16907 3 2 D2O [U-2H] . . . . . . 7 . . % . . . . 16907 3 3 TRIS '[U-99% 2H]' . . . . . . 25 . . mM . . . . 16907 3 4 DPC '[U-99% 2H]' . . . . . . . 130 180 mM . . . . 16907 3 stop_ save_ save_HAfp_H2O_3 _Sample.Sf_category sample _Sample.Sf_framecode HAfp_H2O_3 _Sample.Entry_ID 16907 _Sample.ID 4 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The hemagglutinin fusion peptide subtype H1 at pH 7.4 in DPC micelles' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '93% H2O/7% D2O' _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 HAfp [U-15N] . . 1 $HAfp . . . 0.6 0.8 mM . . . . 16907 4 2 D2O [U-2H] . . . . . . 7 . . % . . . . 16907 4 3 TRIS '[U-99% 2H]' . . . . . . 25 . . mM . . . . 16907 4 4 DPC '[U-99% 2H]' . . . . . . . 130 180 mM . . . . 16907 4 stop_ save_ save_HAfp_D2O_2 _Sample.Sf_category sample _Sample.Sf_framecode HAfp_D2O_2 _Sample.Entry_ID 16907 _Sample.ID 5 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'The hemagglutinin fusion peptide subtype H1 at pH 7.4 in DPC micelles' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _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 HAfp [U-15N] . . 1 $HAfp . . . 0.6 0.8 mM . . . . 16907 5 2 TRIS '[U-99% 2H]' . . . . . . 25 . . mM . . . . 16907 5 3 DPC '[U-99% 2H]' . . . . . . . 130 180 mM . . . . 16907 5 stop_ save_ ####################### # Sample conditions # ####################### save_pH_7.4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_7.4 _Sample_condition_list.Entry_ID 16907 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 0 . M 16907 1 pH 7.4 . pH 16907 1 pressure 1 . atm 16907 1 temperature 305 . K 16907 1 stop_ save_ save_pH_4.0 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.0 _Sample_condition_list.Entry_ID 16907 _Sample_condition_list.ID 2 _Sample_condition_list.Details . 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 'ionic strength' 0 . M 16907 2 pH 4.0 . pH 16907 2 pressure 1 . atm 16907 2 temperature 305 . K 16907 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16907 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16907 1 'data analysis' 16907 1 'peak picking' 16907 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16907 _Software.ID 2 _Software.Name NMRPipe _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16907 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16907 2 'peak picking' 16907 2 processing 16907 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16907 _Software.ID 3 _Software.Name NMRDraw _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16907 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16907 3 'peak picking' 16907 3 stop_ save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 16907 _Software.ID 4 _Software.Name ModelFree _Software.Version 4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 16907 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16907 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16907 _Software.ID 5 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16907 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16907 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16907 _Software.ID 6 _Software.Name TALOS _Software.Version 1.2009.0721.18 _Software.Details ; TALOS+ 1.2009.0721.18 ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16907 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16907 6 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16907 _Software.ID 7 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16907 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16907 7 'structure solution' 16907 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_900 _NMR_spectrometer.Entry_ID 16907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_750 _NMR_spectrometer.Entry_ID 16907 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_600 _NMR_spectrometer.Entry_ID 16907 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_499 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_499 _NMR_spectrometer.Entry_ID 16907 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16907 _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_900 Bruker Avance . 900 . . . 16907 1 2 spectrometer_750 Bruker Avance . 750 . . . 16907 1 3 spectrometer_600 Bruker Avance . 600 . . . 16907 1 4 spectrometer_499 Bruker Avance . 500 . . . 16907 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 16907 _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 1H-15N HSQC' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $HAfp_D2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $HAfp_D2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 4 '3D HNCO' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 5 '3D HNCA' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 1 $pH_7.4 . . . . . . . . . . . . . . . . . . . . . 16907 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 2 $pH_4.0 . . . . . . . . . . . . . . . . . . . . . 16907 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 2 $pH_4.0 . . . . . . . . . . . . . . . . . . . . . 16907 1 10 '3D HN(CO)CA' no . . . . . . . . . . 1 $HAfp_H2O_1 isotropic . . 2 $pH_4.0 . . . . . . . . . . . . . . . . . . . . . 16907 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 16907 _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 . . . . . . . . . 16907 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16907 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16907 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 16907 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_7.4 _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 1H-15N HSQC' . . . 16907 1 2 '2D 1H-13C HSQC' . . . 16907 1 3 '2D 1H-1H NOESY' . . . 16907 1 4 '3D HNCO' . . . 16907 1 5 '3D HNCA' . . . 16907 1 6 '3D HN(CO)CA' . . . 16907 1 7 '3D 1H-15N NOESY' . . . 16907 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 1 1 GLY HA2 H 1 3.177 . . 2 . . . . 1 G HA2 . 16907 1 2 . 1 1 1 1 GLY HA3 H 1 3.897 . . 2 . . . . 1 G HA3 . 16907 1 3 . 1 1 1 1 GLY CA C 13 43.529 . . 1 . . . . 1 G CA . 16907 1 4 . 1 1 2 2 LEU HA H 1 4.248 . . 1 . . . . 2 L HA . 16907 1 5 . 1 1 2 2 LEU HB2 H 1 1.844 . . 2 . . . . 2 L HB2 . 16907 1 6 . 1 1 2 2 LEU HB3 H 1 1.757 . . 2 . . . . 2 L HB3 . 16907 1 7 . 1 1 2 2 LEU HD11 H 1 1.032 . . 2 . . . . 2 L HD1 . 16907 1 8 . 1 1 2 2 LEU HD12 H 1 1.032 . . 2 . . . . 2 L HD1 . 16907 1 9 . 1 1 2 2 LEU HD13 H 1 1.032 . . 2 . . . . 2 L HD1 . 16907 1 10 . 1 1 2 2 LEU HD21 H 1 0.938 . . 2 . . . . 2 L HD2 . 16907 1 11 . 1 1 2 2 LEU HD22 H 1 0.938 . . 2 . . . . 2 L HD2 . 16907 1 12 . 1 1 2 2 LEU HD23 H 1 0.938 . . 2 . . . . 2 L HD2 . 16907 1 13 . 1 1 2 2 LEU HG H 1 1.617 . . 1 . . . . 2 L HG . 16907 1 14 . 1 1 2 2 LEU C C 13 177.626 . . 1 . . . . 2 L C . 16907 1 15 . 1 1 2 2 LEU CA C 13 59.413 . . 1 . . . . 2 L CA . 16907 1 16 . 1 1 2 2 LEU CB C 13 42.557 . . 1 . . . . 2 L CB . 16907 1 17 . 1 1 2 2 LEU CD1 C 13 24.068 . . 2 . . . . 2 L CD1 . 16907 1 18 . 1 1 2 2 LEU CD2 C 13 26.109 . . 2 . . . . 2 L CD2 . 16907 1 19 . 1 1 2 2 LEU CG C 13 27.452 . . 1 . . . . 2 L CG . 16907 1 20 . 1 1 3 3 PHE H H 1 9.005 . . 1 . . . . 3 F HN . 16907 1 21 . 1 1 3 3 PHE HA H 1 4.247 . . 1 . . . . 3 F HA . 16907 1 22 . 1 1 3 3 PHE HB2 H 1 3.181 . . 2 . . . . 3 F HB . 16907 1 23 . 1 1 3 3 PHE HB3 H 1 3.181 . . 2 . . . . 3 F HB . 16907 1 24 . 1 1 3 3 PHE HD1 H 1 7.291 . . 3 . . . . 3 F HD . 16907 1 25 . 1 1 3 3 PHE HD2 H 1 7.291 . . 3 . . . . 3 F HD . 16907 1 26 . 1 1 3 3 PHE HE1 H 1 7.314 . . 3 . . . . 3 F HE . 16907 1 27 . 1 1 3 3 PHE HE2 H 1 7.314 . . 3 . . . . 3 F HE . 16907 1 28 . 1 1 3 3 PHE HZ H 1 7.252 . . 1 . . . . 3 F HZ . 16907 1 29 . 1 1 3 3 PHE C C 13 179.193 . . 1 . . . . 3 F C . 16907 1 30 . 1 1 3 3 PHE CA C 13 61.694 . . 1 . . . . 3 F CA . 16907 1 31 . 1 1 3 3 PHE CB C 13 37.754 . . 1 . . . . 3 F CB . 16907 1 32 . 1 1 3 3 PHE N N 15 117.641 . . 1 . . . . 3 F N . 16907 1 33 . 1 1 4 4 GLY H H 1 8.778 . . 1 . . . . 4 G HN . 16907 1 34 . 1 1 4 4 GLY HA2 H 1 3.824 . . 2 . . . . 4 G HA . 16907 1 35 . 1 1 4 4 GLY HA3 H 1 3.824 . . 2 . . . . 4 G HA . 16907 1 36 . 1 1 4 4 GLY C C 13 177.492 . . 1 . . . . 4 G C . 16907 1 37 . 1 1 4 4 GLY CA C 13 46.540 . . 1 . . . . 4 G CA . 16907 1 38 . 1 1 4 4 GLY N N 15 107.331 . . 1 . . . . 4 G N . 16907 1 39 . 1 1 5 5 ALA H H 1 8.536 . . 1 . . . . 5 A HN . 16907 1 40 . 1 1 5 5 ALA HA H 1 4.676 . . 1 . . . . 5 A HA . 16907 1 41 . 1 1 5 5 ALA HB1 H 1 1.727 . . 1 . . . . 5 A HB . 16907 1 42 . 1 1 5 5 ALA HB2 H 1 1.727 . . 1 . . . . 5 A HB . 16907 1 43 . 1 1 5 5 ALA HB3 H 1 1.727 . . 1 . . . . 5 A HB . 16907 1 44 . 1 1 5 5 ALA C C 13 179.009 . . 1 . . . . 5 A C . 16907 1 45 . 1 1 5 5 ALA CA C 13 55.069 . . 1 . . . . 5 A CA . 16907 1 46 . 1 1 5 5 ALA CB C 13 19.562 . . 1 . . . . 5 A CB . 16907 1 47 . 1 1 5 5 ALA N N 15 126.443 . . 1 . . . . 5 A N . 16907 1 48 . 1 1 6 6 ILE H H 1 7.964 . . 1 . . . . 6 I HN . 16907 1 49 . 1 1 6 6 ILE HA H 1 3.671 . . 1 . . . . 6 I HA . 16907 1 50 . 1 1 6 6 ILE HB H 1 1.942 . . 1 . . . . 6 I HB . 16907 1 51 . 1 1 6 6 ILE HD11 H 1 0.823 . . 1 . . . . 6 I HD1 . 16907 1 52 . 1 1 6 6 ILE HD12 H 1 0.823 . . 1 . . . . 6 I HD1 . 16907 1 53 . 1 1 6 6 ILE HD13 H 1 0.823 . . 1 . . . . 6 I HD1 . 16907 1 54 . 1 1 6 6 ILE HG12 H 1 1.924 . . 2 . . . . 6 I HG12 . 16907 1 55 . 1 1 6 6 ILE HG13 H 1 1.053 . . 2 . . . . 6 I HG13 . 16907 1 56 . 1 1 6 6 ILE HG21 H 1 0.936 . . 1 . . . . 6 I HG2 . 16907 1 57 . 1 1 6 6 ILE HG22 H 1 0.936 . . 1 . . . . 6 I HG2 . 16907 1 58 . 1 1 6 6 ILE HG23 H 1 0.936 . . 1 . . . . 6 I HG2 . 16907 1 59 . 1 1 6 6 ILE C C 13 177.540 . . 1 . . . . 6 I C . 16907 1 60 . 1 1 6 6 ILE CA C 13 65.540 . . 1 . . . . 6 I CA . 16907 1 61 . 1 1 6 6 ILE CB C 13 38.075 . . 1 . . . . 6 I CB . 16907 1 62 . 1 1 6 6 ILE CD1 C 13 13.555 . . 1 . . . . 6 I CD1 . 16907 1 63 . 1 1 6 6 ILE CG1 C 13 28.980 . . 1 . . . . 6 I CG1 . 16907 1 64 . 1 1 6 6 ILE CG2 C 13 17.608 . . 1 . . . . 6 I CG2 . 16907 1 65 . 1 1 6 6 ILE N N 15 118.760 . . 1 . . . . 6 I N . 16907 1 66 . 1 1 7 7 ALA H H 1 8.306 . . 1 . . . . 7 A HN . 16907 1 67 . 1 1 7 7 ALA HA H 1 3.954 . . 1 . . . . 7 A HA . 16907 1 68 . 1 1 7 7 ALA HB1 H 1 1.373 . . 1 . . . . 7 A HB . 16907 1 69 . 1 1 7 7 ALA HB2 H 1 1.373 . . 1 . . . . 7 A HB . 16907 1 70 . 1 1 7 7 ALA HB3 H 1 1.373 . . 1 . . . . 7 A HB . 16907 1 71 . 1 1 7 7 ALA C C 13 180.359 . . 1 . . . . 7 A C . 16907 1 72 . 1 1 7 7 ALA CA C 13 55.326 . . 1 . . . . 7 A CA . 16907 1 73 . 1 1 7 7 ALA CB C 13 18.171 . . 1 . . . . 7 A CB . 16907 1 74 . 1 1 7 7 ALA N N 15 120.472 . . 1 . . . . 7 A N . 16907 1 75 . 1 1 8 8 GLY H H 1 8.333 . . 1 . . . . 8 G HN . 16907 1 76 . 1 1 8 8 GLY HA2 H 1 3.784 . . 2 . . . . 8 G HA . 16907 1 77 . 1 1 8 8 GLY HA3 H 1 3.784 . . 2 . . . . 8 G HA . 16907 1 78 . 1 1 8 8 GLY C C 13 175.888 . . 1 . . . . 8 G C . 16907 1 79 . 1 1 8 8 GLY CA C 13 46.334 . . 1 . . . . 8 G CA . 16907 1 80 . 1 1 8 8 GLY N N 15 105.737 . . 1 . . . . 8 G N . 16907 1 81 . 1 1 9 9 PHE H H 1 8.306 . . 1 . . . . 9 F HN . 16907 1 82 . 1 1 9 9 PHE HA H 1 4.638 . . 1 . . . . 9 F HA . 16907 1 83 . 1 1 9 9 PHE HB2 H 1 3.196 . . 2 . . . . 9 F HB2 . 16907 1 84 . 1 1 9 9 PHE HB3 H 1 3.164 . . 2 . . . . 9 F HB3 . 16907 1 85 . 1 1 9 9 PHE HD1 H 1 6.981 . . 3 . . . . 9 F HD . 16907 1 86 . 1 1 9 9 PHE HD2 H 1 6.981 . . 3 . . . . 9 F HD . 16907 1 87 . 1 1 9 9 PHE HE1 H 1 6.981 . . 3 . . . . 9 F HE . 16907 1 88 . 1 1 9 9 PHE HE2 H 1 6.981 . . 3 . . . . 9 F HE . 16907 1 89 . 1 1 9 9 PHE HZ H 1 6.981 . . 1 . . . . 9 F HZ . 16907 1 90 . 1 1 9 9 PHE C C 13 178.532 . . 1 . . . . 9 F C . 16907 1 91 . 1 1 9 9 PHE CA C 13 60.374 . . 1 . . . . 9 F CA . 16907 1 92 . 1 1 9 9 PHE CB C 13 39.45 . . 1 . . . . 9 F CB . 16907 1 93 . 1 1 9 9 PHE N N 15 123.393 . . 1 . . . . 9 F N . 16907 1 94 . 1 1 10 10 ILE H H 1 7.879 . . 1 . . . . 10 I HN . 16907 1 95 . 1 1 10 10 ILE HA H 1 3.451 . . 1 . . . . 10 I HA . 16907 1 96 . 1 1 10 10 ILE HB H 1 2.036 . . 1 . . . . 10 I HB . 16907 1 97 . 1 1 10 10 ILE HD11 H 1 0.928 . . 1 . . . . 10 I HD1 . 16907 1 98 . 1 1 10 10 ILE HD12 H 1 0.928 . . 1 . . . . 10 I HD1 . 16907 1 99 . 1 1 10 10 ILE HD13 H 1 0.928 . . 1 . . . . 10 I HD1 . 16907 1 100 . 1 1 10 10 ILE HG12 H 1 1.981 . . 2 . . . . 10 I HG12 . 16907 1 101 . 1 1 10 10 ILE HG13 H 1 1.237 . . 2 . . . . 10 I HG13 . 16907 1 102 . 1 1 10 10 ILE HG21 H 1 0.958 . . 1 . . . . 10 I HG2 . 16907 1 103 . 1 1 10 10 ILE HG22 H 1 0.958 . . 1 . . . . 10 I HG2 . 16907 1 104 . 1 1 10 10 ILE HG23 H 1 0.958 . . 1 . . . . 10 I HG2 . 16907 1 105 . 1 1 10 10 ILE C C 13 176.952 . . 1 . . . . 10 I C . 16907 1 106 . 1 1 10 10 ILE CA C 13 65.122 . . 1 . . . . 10 I CA . 16907 1 107 . 1 1 10 10 ILE CB C 13 37.966 . . 1 . . . . 10 I CB . 16907 1 108 . 1 1 10 10 ILE CD1 C 13 13.789 . . 1 . . . . 10 I CD1 . 16907 1 109 . 1 1 10 10 ILE CG1 C 13 29.636 . . 1 . . . . 10 I CG1 . 16907 1 110 . 1 1 10 10 ILE CG2 C 13 17.504 . . 1 . . . . 10 I CG2 . 16907 1 111 . 1 1 10 10 ILE N N 15 119.279 . . 1 . . . . 10 I N . 16907 1 112 . 1 1 11 11 GLU H H 1 7.788 . . 1 . . . . 11 E HN . 16907 1 113 . 1 1 11 11 GLU HA H 1 4.179 . . 1 . . . . 11 E HA . 16907 1 114 . 1 1 11 11 GLU HB2 H 1 2.021 . . 2 . . . . 11 E HB . 16907 1 115 . 1 1 11 11 GLU HB3 H 1 2.021 . . 2 . . . . 11 E HB . 16907 1 116 . 1 1 11 11 GLU HG2 H 1 2.300 . . 2 . . . . 11 E HG2 . 16907 1 117 . 1 1 11 11 GLU HG3 H 1 2.215 . . 2 . . . . 11 E HG3 . 16907 1 118 . 1 1 11 11 GLU C C 13 178.407 . . 1 . . . . 11 E C . 16907 1 119 . 1 1 11 11 GLU CA C 13 58.337 . . 1 . . . . 11 E CA . 16907 1 120 . 1 1 11 11 GLU CB C 13 30.953 . . 1 . . . . 11 E CB . 16907 1 121 . 1 1 11 11 GLU CG C 13 36.384 . . 1 . . . . 11 E CG . 16907 1 122 . 1 1 11 11 GLU N N 15 115.573 . . 1 . . . . 11 E N . 16907 1 123 . 1 1 12 12 GLY H H 1 8.469 . . 1 . . . . 12 G HN . 16907 1 124 . 1 1 12 12 GLY HA2 H 1 4.564 . . 2 . . . . 12 G HA2 . 16907 1 125 . 1 1 12 12 GLY HA3 H 1 3.653 . . 2 . . . . 12 G HA3 . 16907 1 126 . 1 1 12 12 GLY C C 13 175.927 . . 1 . . . . 12 G C . 16907 1 127 . 1 1 12 12 GLY CA C 13 45.883 . . 1 . . . . 12 G CA . 16907 1 128 . 1 1 12 12 GLY N N 15 105.522 . . 1 . . . . 12 G N . 16907 1 129 . 1 1 13 13 GLY H H 1 8.385 . . 1 . . . . 13 G HN . 16907 1 130 . 1 1 13 13 GLY HA2 H 1 3.054 . . 2 . . . . 13 G HA2 . 16907 1 131 . 1 1 13 13 GLY HA3 H 1 4.026 . . 2 . . . . 13 G HA3 . 16907 1 132 . 1 1 13 13 GLY C C 13 174.068 . . 1 . . . . 13 G C . 16907 1 133 . 1 1 13 13 GLY CA C 13 45.325 . . 1 . . . . 13 G CA . 16907 1 134 . 1 1 13 13 GLY N N 15 112.314 . . 1 . . . . 13 G N . 16907 1 135 . 1 1 14 14 TRP H H 1 9.095 . . 1 . . . . 14 W HN . 16907 1 136 . 1 1 14 14 TRP HA H 1 4.430 . . 1 . . . . 14 W HA . 16907 1 137 . 1 1 14 14 TRP HB2 H 1 3.520 . . 2 . . . . 14 W HB2 . 16907 1 138 . 1 1 14 14 TRP HB3 H 1 3.426 . . 2 . . . . 14 W HB3 . 16907 1 139 . 1 1 14 14 TRP HD1 H 1 7.362 . . 1 . . . . 14 W HD1 . 16907 1 140 . 1 1 14 14 TRP HE1 H 1 10.743 . . 1 . . . . 14 W HE1 . 16907 1 141 . 1 1 14 14 TRP HE3 H 1 7.610 . . 1 . . . . 14 W HE3 . 16907 1 142 . 1 1 14 14 TRP HH2 H 1 6.998 . . 1 . . . . 14 W HH2 . 16907 1 143 . 1 1 14 14 TRP HZ2 H 1 7.485 . . 1 . . . . 14 W HZ2 . 16907 1 144 . 1 1 14 14 TRP HZ3 H 1 6.897 . . 1 . . . . 14 W HZ3 . 16907 1 145 . 1 1 14 14 TRP C C 13 177.620 . . 1 . . . . 14 W C . 16907 1 146 . 1 1 14 14 TRP CA C 13 61.345 . . 1 . . . . 14 W CA . 16907 1 147 . 1 1 14 14 TRP CB C 13 29.891 . . 1 . . . . 14 W CB . 16907 1 148 . 1 1 14 14 TRP N N 15 124.653 . . 1 . . . . 14 W N . 16907 1 149 . 1 1 14 14 TRP NE1 N 15 130.639 . . 1 . . . . 14 W NE1 . 16907 1 150 . 1 1 15 15 THR H H 1 8.616 . . 1 . . . . 15 T HN . 16907 1 151 . 1 1 15 15 THR HA H 1 3.947 . . 1 . . . . 15 T HA . 16907 1 152 . 1 1 15 15 THR HB H 1 4.207 . . 1 . . . . 15 T HB . 16907 1 153 . 1 1 15 15 THR HG21 H 1 1.332 . . . . . . . 15 T HG2 . 16907 1 154 . 1 1 15 15 THR HG22 H 1 1.332 . . . . . . . 15 T HG2 . 16907 1 155 . 1 1 15 15 THR HG23 H 1 1.332 . . . . . . . 15 T HG2 . 16907 1 156 . 1 1 15 15 THR C C 13 176.832 . . 1 . . . . 15 T C . 16907 1 157 . 1 1 15 15 THR CA C 13 66.218 . . 1 . . . . 15 T CA . 16907 1 158 . 1 1 15 15 THR CB C 13 68.526 . . 1 . . . . 15 T CB . 16907 1 159 . 1 1 15 15 THR CG2 C 13 22.157 . . 1 . . . . 15 T CG2 . 16907 1 160 . 1 1 15 15 THR N N 15 110.877 . . 1 . . . . 15 T N . 16907 1 161 . 1 1 16 16 GLY H H 1 7.225 . . 1 . . . . 16 G HN . 16907 1 162 . 1 1 16 16 GLY HA2 H 1 3.868 . . 2 . . . . 16 G HA2 . 16907 1 163 . 1 1 16 16 GLY HA3 H 1 3.631 . . 2 . . . . 16 G HA3 . 16907 1 164 . 1 1 16 16 GLY C C 13 177.020 . . 1 . . . . 16 G C . 16907 1 165 . 1 1 16 16 GLY CA C 13 46.744 . . 1 . . . . 16 G CA . 16907 1 166 . 1 1 16 16 GLY N N 15 108.970 . . 1 . . . . 16 G N . 16907 1 167 . 1 1 17 17 MET H H 1 8.520 . . 1 . . . . 17 M HN . 16907 1 168 . 1 1 17 17 MET HA H 1 4.579 . . 1 . . . . 17 M HA . 16907 1 169 . 1 1 17 17 MET HB2 H 1 2.648 . . 2 . . . . 17 M HB2 . 16907 1 170 . 1 1 17 17 MET HB3 H 1 2.114 . . 2 . . . . 17 M HB3 . 16907 1 171 . 1 1 17 17 MET HG2 H 1 2.500 . . 2 . . . . 17 M HG2 . 16907 1 172 . 1 1 17 17 MET HG3 H 1 2.157 . . 2 . . . . 17 M HG3 . 16907 1 173 . 1 1 17 17 MET C C 13 177.611 . . 1 . . . . 17 M C . 16907 1 174 . 1 1 17 17 MET CA C 13 58.632 . . 1 . . . . 17 M CA . 16907 1 175 . 1 1 17 17 MET CB C 13 34.056 . . 1 . . . . 17 M CB . 16907 1 176 . 1 1 17 17 MET CG C 13 31.721 . . 1 . . . . 17 M CG . 16907 1 177 . 1 1 17 17 MET N N 15 125.013 . . 1 . . . . 17 M N . 16907 1 178 . 1 1 18 18 ILE H H 1 7.857 . . 1 . . . . 18 I HN . 16907 1 179 . 1 1 18 18 ILE HA H 1 3.656 . . 1 . . . . 18 I HA . 16907 1 180 . 1 1 18 18 ILE HB H 1 2.041 . . 1 . . . . 18 I HB . 16907 1 181 . 1 1 18 18 ILE HD11 H 1 0.674 . . 1 . . . . 18 I HD1 . 16907 1 182 . 1 1 18 18 ILE HD12 H 1 0.674 . . 1 . . . . 18 I HD1 . 16907 1 183 . 1 1 18 18 ILE HD13 H 1 0.674 . . 1 . . . . 18 I HD1 . 16907 1 184 . 1 1 18 18 ILE HG12 H 1 1.523 . . 2 . . . . 18 I HG12 . 16907 1 185 . 1 1 18 18 ILE HG13 H 1 1.070 . . 2 . . . . 18 I HG13 . 16907 1 186 . 1 1 18 18 ILE HG21 H 1 1.144 . . 1 . . . . 18 I HG2 . 16907 1 187 . 1 1 18 18 ILE HG22 H 1 1.144 . . 1 . . . . 18 I HG2 . 16907 1 188 . 1 1 18 18 ILE HG23 H 1 1.144 . . 1 . . . . 18 I HG2 . 16907 1 189 . 1 1 18 18 ILE C C 13 178.075 . . 1 . . . . 18 I C . 16907 1 190 . 1 1 18 18 ILE CA C 13 64.513 . . 1 . . . . 18 I CA . 16907 1 191 . 1 1 18 18 ILE CB C 13 37.425 . . 1 . . . . 18 I CB . 16907 1 192 . 1 1 18 18 ILE CD1 C 13 12.168 . . 1 . . . . 18 I CD1 . 16907 1 193 . 1 1 18 18 ILE CG1 C 13 28.392 . . 1 . . . . 18 I CG1 . 16907 1 194 . 1 1 18 18 ILE CG2 C 13 18.051 . . 1 . . . . 18 I CG2 . 16907 1 195 . 1 1 18 18 ILE N N 15 119.813 . . 1 . . . . 18 I N . 16907 1 196 . 1 1 19 19 ASP H H 1 8.041 . . 1 . . . . 19 D HN . 16907 1 197 . 1 1 19 19 ASP HA H 1 4.589 . . 1 . . . . 19 D HA . 16907 1 198 . 1 1 19 19 ASP HB2 H 1 2.708 . . 2 . . . . 19 D HB2 . 16907 1 199 . 1 1 19 19 ASP HB3 H 1 2.622 . . 2 . . . . 19 D HB3 . 16907 1 200 . 1 1 19 19 ASP C C 13 179.897 . . 1 . . . . 19 D C . 16907 1 201 . 1 1 19 19 ASP CA C 13 57.407 . . 1 . . . . 19 D CA . 16907 1 202 . 1 1 19 19 ASP CB C 13 40.484 . . 1 . . . . 19 D CB . 16907 1 203 . 1 1 19 19 ASP N N 15 118.945 . . 1 . . . . 19 D N . 16907 1 204 . 1 1 20 20 GLY H H 1 8.352 . . 1 . . . . 20 G HN . 16907 1 205 . 1 1 20 20 GLY HA2 H 1 3.817 . . 2 . . . . 20 G HA2 . 16907 1 206 . 1 1 20 20 GLY HA3 H 1 3.701 . . 2 . . . . 20 G HA3 . 16907 1 207 . 1 1 20 20 GLY C C 13 176.088 . . 1 . . . . 20 G C . 16907 1 208 . 1 1 20 20 GLY CA C 13 45.965 . . 1 . . . . 20 G CA . 16907 1 209 . 1 1 20 20 GLY N N 15 107.496 . . 1 . . . . 20 G N . 16907 1 210 . 1 1 21 21 TRP H H 1 8.587 . . 1 . . . . 21 W HN . 16907 1 211 . 1 1 21 21 TRP HA H 1 4.465 . . 1 . . . . 21 W HA . 16907 1 212 . 1 1 21 21 TRP HB2 H 1 3.304 . . 2 . . . . 21 W HB2 . 16907 1 213 . 1 1 21 21 TRP HB3 H 1 3.138 . . 2 . . . . 21 W HB3 . 16907 1 214 . 1 1 21 21 TRP HD1 H 1 5.472 . . 1 . . . . 21 W HD1 . 16907 1 215 . 1 1 21 21 TRP HE1 H 1 10.374 . . 1 . . . . 21 W HE1 . 16907 1 216 . 1 1 21 21 TRP HE3 H 1 7.168 . . 1 . . . . 21 W HE3 . 16907 1 217 . 1 1 21 21 TRP HH2 H 1 6.988 . . 1 . . . . 21 W HH2 . 16907 1 218 . 1 1 21 21 TRP HZ2 H 1 7.407 . . 1 . . . . 21 W HZ2 . 16907 1 219 . 1 1 21 21 TRP HZ3 H 1 6.721 . . 1 . . . . 21 W HZ3 . 16907 1 220 . 1 1 21 21 TRP C C 13 177.123 . . 1 . . . . 21 W C . 16907 1 221 . 1 1 21 21 TRP CA C 13 59.817 . . 1 . . . . 21 W CA . 16907 1 222 . 1 1 21 21 TRP CB C 13 29.747 . . 1 . . . . 21 W CB . 16907 1 223 . 1 1 21 21 TRP N N 15 123.763 . . 1 . . . . 21 W N . 16907 1 224 . 1 1 21 21 TRP NE1 N 15 129.889 . . 1 . . . . 21 W NE1 . 16907 1 225 . 1 1 22 22 TYR H H 1 7.767 . . 1 . . . . 22 Y HN . 16907 1 226 . 1 1 22 22 TYR HA H 1 4.127 . . 1 . . . . 22 Y HA . 16907 1 227 . 1 1 22 22 TYR HB2 H 1 3.234 . . 2 . . . . 22 Y HB2 . 16907 1 228 . 1 1 22 22 TYR HB3 H 1 2.946 . . 2 . . . . 22 Y HB3 . 16907 1 229 . 1 1 22 22 TYR HD1 H 1 7.436 . . 3 . . . . 22 Y HD . 16907 1 230 . 1 1 22 22 TYR HD2 H 1 7.436 . . 3 . . . . 22 Y HD . 16907 1 231 . 1 1 22 22 TYR HE1 H 1 6.991 . . 3 . . . . 22 Y HE . 16907 1 232 . 1 1 22 22 TYR HE2 H 1 6.991 . . 3 . . . . 22 Y HE . 16907 1 233 . 1 1 22 22 TYR C C 13 177.574 . . 1 . . . . 22 Y C . 16907 1 234 . 1 1 22 22 TYR CA C 13 60.633 . . 1 . . . . 22 Y CA . 16907 1 235 . 1 1 22 22 TYR CB C 13 38.926 . . 1 . . . . 22 Y CB . 16907 1 236 . 1 1 22 22 TYR N N 15 113.074 . . 1 . . . . 22 Y N . 16907 1 237 . 1 1 23 23 GLY H H 1 8.074 . . 1 . . . . 23 G HN . 16907 1 238 . 1 1 23 23 GLY HA2 H 1 4.067 . . 2 . . . . 23 G HA2 . 16907 1 239 . 1 1 23 23 GLY HA3 H 1 3.998 . . 2 . . . . 23 G HA3 . 16907 1 240 . 1 1 23 23 GLY CA C 13 46.040 . . 1 . . . . 23 G CA . 16907 1 241 . 1 1 23 23 GLY N N 15 108.785 . . 1 . . . . 23 G N . 16907 1 242 . 1 1 24 24 SER HA H 1 4.461 . . 1 . . . . 24 S HA . 16907 1 243 . 1 1 24 24 SER HB2 H 1 3.923 . . 2 . . . . 24 S HB2 . 16907 1 244 . 1 1 24 24 SER HB3 H 1 3.823 . . 2 . . . . 24 S HB3 . 16907 1 245 . 1 1 24 24 SER CA C 13 63.835 . . 1 . . . . 24 S CA . 16907 1 246 . 1 1 24 24 SER CB C 13 63.857 . . 1 . . . . 24 S CB . 16907 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'other_data_types' _Other_data_type_list.Entry_ID 16907 _Other_data_type_list.ID 1 _Other_data_type_list.Name . _Other_data_type_list.Definition . _Other_data_type_list.Sample_condition_list_ID 2 _Other_data_type_list.Sample_condition_list_label $pH_4.0 _Other_data_type_list.Details . _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # Data from: Lorieau, J. L., Louis, J. M., Schwieters, C. D., & Bax, A. (2012). PNAS 109, 19994-9. # # Sample: Wildtype hemagglutinin fusion peptide HAfp23 at pH 4.0 in DPC micelles # # FORMAT # ------ # # # Residue number of 1HN atom # (1H spin-lock field strength in Hz) (1H R2_unlike, s^-1) (Error in R2_unlike, s^-1) #2 9000 39.6 0.8 7750 41.1 0.9 6625 43.0 0.9 5500 44.0 0.9 4375 46.6 1.0 3250 49.5 1.0 2125 54.0 1.2 #3 9000 40.7 0.5 7750 40.2 0.5 6625 39.9 0.5 5500 40.2 0.5 4375 39.7 0.5 3250 40.2 0.6 2125 39.4 0.6 #4 9000 46.4 0.9 7750 46.1 0.9 6625 46.3 0.9 5500 47.0 0.9 4375 47.0 0.9 3250 48.2 0.9 2125 48.8 0.9 #5 9000 40.5 0.7 7750 40.0 0.7 6625 40.8 0.7 5500 41.7 0.7 4375 41.2 0.7 3250 42.1 0.7 2125 42.3 0.7 #6 9000 41.2 0.6 7750 41.7 0.6 6625 41.8 0.6 5500 40.6 0.6 4375 41.5 0.6 3250 41.1 0.6 2125 40.4 0.6 #7 9000 39.4 0.6 7750 39.3 0.6 6625 39.6 0.6 5500 40.3 0.6 4375 40.2 0.6 3250 39.7 0.6 2125 40.0 0.6 #8 9000 39.4 0.7 7750 38.5 0.7 6625 39.0 0.7 5500 38.5 0.7 4375 38.4 0.7 3250 38.0 0.7 2125 37.5 0.7 #9 9000 38.1 0.7 7750 38.6 0.7 6625 38.8 0.7 5500 39.8 0.7 4375 39.3 0.7 3250 40.5 0.7 2125 40.5 0.7 #10 9000 40.3 0.8 7750 41.4 0.8 6625 41.3 0.8 5500 42.2 0.8 4375 42.2 0.8 3250 44.1 0.8 2125 42.1 0.8 #11 9000 43.0 0.9 7750 42.5 0.9 6625 43.6 0.9 5500 43.8 0.9 4375 43.6 0.9 3250 44.6 0.9 2125 43.6 0.9 #12 9000 47.2 1.5 7750 47.9 1.5 6625 49.6 1.5 5500 50.3 1.5 4375 51.1 1.5 3250 53.3 1.6 2125 55.0 1.6 #13 9000 38.7 0.8 7750 38.4 0.7 6625 38.9 0.8 5500 39.5 0.8 4375 39.1 0.8 3250 38.9 0.8 2125 38.8 0.8 #14 9000 43.9 1.9 7750 46.8 1.9 6625 51.3 2.0 5500 54.5 2.1 4375 61.4 2.3 3250 71.7 2.6 2125 76.7 2.8 #15 9000 45.1 1.3 7750 46.2 1.4 6625 48.9 1.4 5500 51.4 1.4 4375 56.4 1.5 3250 58.9 1.6 2125 61.8 1.6 #16 9000 49.0 2.7 7750 50.3 2.7 6625 54.4 2.9 5500 57.9 3.0 4375 60.4 3.1 3250 65.3 3.3 2125 70.3 3.6 #17 9000 44.1 1.5 7750 47.0 1.6 6625 48.0 1.6 5500 49.1 1.6 4375 54.2 1.7 3250 55.0 1.7 2125 58.4 1.8 #18 9000 39.3 0.6 7750 39.7 0.6 6625 38.9 0.6 5500 39.2 0.6 4375 38.6 0.6 3250 37.2 0.6 2125 36.2 0.6 #19 9000 38.1 0.6 7750 38.2 0.6 6625 39.0 0.6 5500 39.0 0.6 4375 39.3 0.6 3250 39.0 0.6 2125 38.5 0.6 #20 9000 38.6 0.7 7750 38.9 0.7 6625 39.2 0.7 5500 39.7 0.7 4375 39.3 0.7 3250 39.4 0.7 2125 38.4 0.7 #21 9000 40.9 0.9 7750 41.0 0.9 6625 41.0 0.9 5500 43.4 0.9 4375 43.7 0.9 3250 46.9 0.9 2125 47.7 0.9 #22 9000 42.5 1.2 7750 42.2 1.2 6625 45.3 1.2 5500 47.5 1.2 4375 49.2 1.3 3250 50.9 1.3 2125 51.2 1.3 #23 9000 32.3 0.4 7750 31.4 0.4 6625 31.3 0.4 5500 31.1 0.4 4375 31.0 0.4 3250 30.5 0.4 2125 29.5 0.4 #25 9000 19.8 0.1 7750 19.5 0.1 6625 19.7 0.1 5500 19.5 0.1 4375 19.4 0.1 3250 19.1 0.1 2125 18.9 0.1 #30 9000 3.7 0.1 7750 3.7 0.1 6625 3.8 0.1 5500 3.9 0.1 4375 3.9 0.1 3250 3.8 0.1 2125 3.8 0.1 ; save_ ######################## # Kinetic parameters # ######################## ############################# # Hydrogen exchange rates # ############################# save_HX_pH7.4 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode HX_pH7.4 _H_exch_rate_list.Entry_ID 16907 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $pH_7.4 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 16907 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 LEU H H 1 47.8 . . . . . . . . 16907 1 2 . 1 1 3 3 PHE H H 1 1.52 . . . . . . . . 16907 1 3 . 1 1 4 4 GLY H H 1 1.9 . . . . . . . . 16907 1 4 . 1 1 5 5 ALA H H 1 0.49 . . . . . . . . 16907 1 5 . 1 1 6 6 ILE H H 1 0.12 . . . . . . . . 16907 1 6 . 1 1 7 7 ALA H H 1 0 . . . . . . . . 16907 1 7 . 1 1 8 8 GLY H H 1 0 . . . . . . . . 16907 1 8 . 1 1 9 9 PHE H H 1 0 . . . . . . . . 16907 1 9 . 1 1 10 10 ILE H H 1 0 . . . . . . . . 16907 1 10 . 1 1 11 11 GLU H H 1 0 . . . . . . . . 16907 1 11 . 1 1 12 12 GLY H H 1 0.28 . . . . . . . . 16907 1 12 . 1 1 13 13 GLY H H 1 0.4 . . . . . . . . 16907 1 13 . 1 1 14 14 TRP H H 1 2.76 . . . . . . . . 16907 1 14 . 1 1 15 15 THR H H 1 1.15 . . . . . . . . 16907 1 15 . 1 1 16 16 GLY H H 1 0.52 . . . . . . . . 16907 1 16 . 1 1 17 17 MET H H 1 0.16 . . . . . . . . 16907 1 17 . 1 1 18 18 ILE H H 1 0 . . . . . . . . 16907 1 18 . 1 1 19 19 ASP H H 1 0 . . . . . . . . 16907 1 19 . 1 1 20 20 GLY H H 1 0.17 . . . . . . . . 16907 1 20 . 1 1 21 21 TRP H H 1 0.19 . . . . . . . . 16907 1 21 . 1 1 22 22 TYR H H 1 0.5 . . . . . . . . 16907 1 22 . 1 1 23 23 GLY H H 1 1.79 . . . . . . . . 16907 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_pH7.4 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_pH7.4 _Heteronucl_NOE_list.Entry_ID 16907 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $pH_7.4 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 2e6 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '2D 1H-15N HSQC' . . . 16907 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 PHE N N 15 . 1 1 3 3 PHE H H 1 0.791 0.043 . . . . . . . . . . 16907 1 2 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.826 0.049 . . . . . . . . . . 16907 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.733 0.033 . . . . . . . . . . 16907 1 4 . 1 1 6 6 ILE N N 15 . 1 1 6 6 ILE H H 1 0.727 0.037 . . . . . . . . . . 16907 1 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.707 0.031 . . . . . . . . . . 16907 1 6 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.769 0.040 . . . . . . . . . . 16907 1 7 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.681 0.035 . . . . . . . . . . 16907 1 8 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.710 0.035 . . . . . . . . . . 16907 1 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.703 0.031 . . . . . . . . . . 16907 1 10 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.713 0.041 . . . . . . . . . . 16907 1 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.695 0.035 . . . . . . . . . . 16907 1 12 . 1 1 14 14 TRP N N 15 . 1 1 14 14 TRP H H 1 0.770 0.052 . . . . . . . . . . 16907 1 13 . 1 1 15 15 THR N N 15 . 1 1 15 15 THR H H 1 0.699 0.029 . . . . . . . . . . 16907 1 14 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.719 0.033 . . . . . . . . . . 16907 1 15 . 1 1 17 17 MET N N 15 . 1 1 17 17 MET H H 1 0.770 0.044 . . . . . . . . . . 16907 1 16 . 1 1 18 18 ILE N N 15 . 1 1 18 18 ILE H H 1 0.783 0.037 . . . . . . . . . . 16907 1 17 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.721 0.028 . . . . . . . . . . 16907 1 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.740 0.038 . . . . . . . . . . 16907 1 19 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 0.732 0.036 . . . . . . . . . . 16907 1 20 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.735 0.038 . . . . . . . . . . 16907 1 21 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.642 0.029 . . . . . . . . . . 16907 1 stop_ save_ save_heteronuclear_noe_pH4.0 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_pH4.0 _Heteronucl_NOE_list.Entry_ID 16907 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $pH_7.4 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 3e6 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 '2D 1H-15N HSQC' . . . 16907 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LEU N N 15 . 1 1 2 2 LEU H H 1 0.68 0.036 . . . . . . . . . . 16907 2 2 . 1 1 3 3 PHE N N 15 . 1 1 3 3 PHE H H 1 0.713 0.022 . . . . . . . . . . 16907 2 3 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.727 0.029 . . . . . . . . . . 16907 2 4 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.766 0.022 . . . . . . . . . . 16907 2 5 . 1 1 6 6 ILE N N 15 . 1 1 6 6 ILE H H 1 0.722 0.021 . . . . . . . . . . 16907 2 6 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.696 0.019 . . . . . . . . . . 16907 2 7 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.754 0.024 . . . . . . . . . . 16907 2 8 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.745 0.024 . . . . . . . . . . 16907 2 9 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.702 0.023 . . . . . . . . . . 16907 2 10 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.749 0.028 . . . . . . . . . . 16907 2 11 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.635 0.024 . . . . . . . . . . 16907 2 12 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.648 0.021 . . . . . . . . . . 16907 2 13 . 1 1 14 14 TRP N N 15 . 1 1 14 14 TRP H H 1 0.697 0.036 . . . . . . . . . . 16907 2 14 . 1 1 15 15 THR N N 15 . 1 1 15 15 THR H H 1 0.712 0.026 . . . . . . . . . . 16907 2 15 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.654 0.025 . . . . . . . . . . 16907 2 16 . 1 1 17 17 MET N N 15 . 1 1 17 17 MET H H 1 0.725 0.039 . . . . . . . . . . 16907 2 17 . 1 1 18 18 ILE N N 15 . 1 1 18 18 ILE H H 1 0.780 0.023 . . . . . . . . . . 16907 2 18 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.720 0.017 . . . . . . . . . . 16907 2 19 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.664 0.022 . . . . . . . . . . 16907 2 20 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 0.708 0.026 . . . . . . . . . . 16907 2 21 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.755 0.031 . . . . . . . . . . 16907 2 22 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.560 0.013 . . . . . . . . . . 16907 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_pH7.4 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_pH7.4 _Heteronucl_T1_list.Entry_ID 16907 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $pH_7.4 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 16907 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 PHE N N 15 0.69 0.01 . . . . . 16907 1 2 . 1 1 4 4 GLY N N 15 0.65 0.02 . . . . . 16907 1 3 . 1 1 5 5 ALA N N 15 0.69 0 . . . . . 16907 1 4 . 1 1 6 6 ILE N N 15 0.7 0.02 . . . . . 16907 1 5 . 1 1 7 7 ALA N N 15 0.7 0.01 . . . . . 16907 1 6 . 1 1 8 8 GLY N N 15 0.72 0 . . . . . 16907 1 7 . 1 1 9 9 PHE N N 15 0.73 0 . . . . . 16907 1 8 . 1 1 10 10 ILE N N 15 0.71 0.02 . . . . . 16907 1 9 . 1 1 11 11 GLU N N 15 0.72 0 . . . . . 16907 1 10 . 1 1 12 12 GLY N N 15 0.79 0.01 . . . . . 16907 1 11 . 1 1 13 13 GLY N N 15 0.7 0 . . . . . 16907 1 12 . 1 1 14 14 TRP N N 15 0.71 0.02 . . . . . 16907 1 13 . 1 1 15 15 THR N N 15 0.74 0 . . . . . 16907 1 14 . 1 1 16 16 GLY N N 15 0.72 0.01 . . . . . 16907 1 15 . 1 1 17 17 MET N N 15 0.68 0.01 . . . . . 16907 1 16 . 1 1 18 18 ILE N N 15 0.7 0.01 . . . . . 16907 1 17 . 1 1 19 19 ASP N N 15 0.71 0.01 . . . . . 16907 1 18 . 1 1 20 20 GLY N N 15 0.7 0 . . . . . 16907 1 19 . 1 1 21 21 TRP N N 15 0.71 0 . . . . . 16907 1 20 . 1 1 22 22 TYR N N 15 0.7 0.01 . . . . . 16907 1 21 . 1 1 23 23 GLY N N 15 0.71 0.01 . . . . . 16907 1 stop_ save_ save_T1_pH4.0 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_pH4.0 _Heteronucl_T1_list.Entry_ID 16907 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $pH_4.0 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 8 '2D 1H-15N HSQC' . . . 16907 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LEU N N 15 0.78 0.01 . . . . . 16907 2 2 . 1 1 3 3 PHE N N 15 0.74 0.01 . . . . . 16907 2 3 . 1 1 4 4 GLY N N 15 0.74 0.01 . . . . . 16907 2 4 . 1 1 5 5 ALA N N 15 0.72 0.01 . . . . . 16907 2 5 . 1 1 6 6 ILE N N 15 0.77 0.01 . . . . . 16907 2 6 . 1 1 7 7 ALA N N 15 0.73 0.01 . . . . . 16907 2 7 . 1 1 8 8 GLY N N 15 0.74 0.01 . . . . . 16907 2 8 . 1 1 9 9 PHE N N 15 0.74 0.01 . . . . . 16907 2 9 . 1 1 10 10 ILE N N 15 0.73 0.01 . . . . . 16907 2 10 . 1 1 11 11 GLU N N 15 0.77 0.02 . . . . . 16907 2 11 . 1 1 12 12 GLY N N 15 0.87 0.01 . . . . . 16907 2 12 . 1 1 13 13 GLY N N 15 0.74 0.02 . . . . . 16907 2 13 . 1 1 14 14 TRP N N 15 0.79 0.05 . . . . . 16907 2 14 . 1 1 15 15 THR N N 15 0.78 0.02 . . . . . 16907 2 15 . 1 1 16 16 GLY N N 15 0.73 0.04 . . . . . 16907 2 16 . 1 1 17 17 MET N N 15 0.76 0.01 . . . . . 16907 2 17 . 1 1 18 18 ILE N N 15 0.76 0.01 . . . . . 16907 2 18 . 1 1 19 19 ASP N N 15 0.72 0.01 . . . . . 16907 2 19 . 1 1 20 20 GLY N N 15 0.76 0.01 . . . . . 16907 2 20 . 1 1 21 21 TRP N N 15 0.76 0.02 . . . . . 16907 2 21 . 1 1 22 22 TYR N N 15 0.71 0.01 . . . . . 16907 2 22 . 1 1 23 23 GLY N N 15 0.74 0.01 . . . . . 16907 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_pH7.4 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_pH7.4 _Heteronucl_T2_list.Entry_ID 16907 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $pH_7.4 _Heteronucl_T2_list.Temp_calibration_method thermocouple _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 16907 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 PHE N N 15 0.100 0.001 . . . . . . . 16907 1 2 . 1 1 4 4 GLY N N 15 0.091 0.001 . . . . . . . 16907 1 3 . 1 1 5 5 ALA N N 15 0.085 0.002 . . . . . . . 16907 1 4 . 1 1 6 6 ILE N N 15 0.094 0.002 . . . . . . . 16907 1 5 . 1 1 7 7 ALA N N 15 0.093 0.001 . . . . . . . 16907 1 6 . 1 1 8 8 GLY N N 15 0.091 0.000 . . . . . . . 16907 1 7 . 1 1 9 9 PHE N N 15 0.089 0.002 . . . . . . . 16907 1 8 . 1 1 10 10 ILE N N 15 0.092 0.002 . . . . . . . 16907 1 9 . 1 1 11 11 GLU N N 15 0.089 0.001 . . . . . . . 16907 1 10 . 1 1 12 12 GLY N N 15 0.098 0.001 . . . . . . . 16907 1 11 . 1 1 13 13 GLY N N 15 0.090 0.002 . . . . . . . 16907 1 12 . 1 1 14 14 TRP N N 15 0.095 0.002 . . . . . . . 16907 1 13 . 1 1 15 15 THR N N 15 0.095 0.001 . . . . . . . 16907 1 14 . 1 1 16 16 GLY N N 15 0.092 0.001 . . . . . . . 16907 1 15 . 1 1 17 17 MET N N 15 0.082 0.001 . . . . . . . 16907 1 16 . 1 1 18 18 ILE N N 15 0.093 0.000 . . . . . . . 16907 1 17 . 1 1 19 19 ASP N N 15 0.094 0.001 . . . . . . . 16907 1 18 . 1 1 20 20 GLY N N 15 0.095 0.002 . . . . . . . 16907 1 19 . 1 1 21 21 TRP N N 15 0.089 0.001 . . . . . . . 16907 1 20 . 1 1 22 22 TYR N N 15 0.090 0.001 . . . . . . . 16907 1 21 . 1 1 23 23 GLY N N 15 0.106 0.001 . . . . . . . 16907 1 stop_ save_ save_T2_pH4.0 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_pH4.0 _Heteronucl_T2_list.Entry_ID 16907 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $pH_4.0 _Heteronucl_T2_list.Temp_calibration_method thermocouple _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 '2D 1H-15N HSQC' . . . 16907 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LEU N N 15 0.071 0.002 . . . . . . . 16907 2 2 . 1 1 3 3 PHE N N 15 0.086 0.004 . . . . . . . 16907 2 3 . 1 1 4 4 GLY N N 15 0.090 0.002 . . . . . . . 16907 2 4 . 1 1 5 5 ALA N N 15 0.077 0.002 . . . . . . . 16907 2 5 . 1 1 6 6 ILE N N 15 0.094 0.002 . . . . . . . 16907 2 6 . 1 1 7 7 ALA N N 15 0.082 0.001 . . . . . . . 16907 2 7 . 1 1 8 8 GLY N N 15 0.087 0.002 . . . . . . . 16907 2 8 . 1 1 9 9 PHE N N 15 0.084 0.001 . . . . . . . 16907 2 9 . 1 1 10 10 ILE N N 15 0.085 0.002 . . . . . . . 16907 2 10 . 1 1 11 11 GLU N N 15 0.064 0.001 . . . . . . . 16907 2 11 . 1 1 12 12 GLY N N 15 0.088 0.000 . . . . . . . 16907 2 12 . 1 1 13 13 GLY N N 15 0.071 0.002 . . . . . . . 16907 2 13 . 1 1 14 14 TRP N N 15 0.068 0.002 . . . . . . . 16907 2 14 . 1 1 15 15 THR N N 15 0.090 0.001 . . . . . . . 16907 2 15 . 1 1 16 16 GLY N N 15 0.086 0.001 . . . . . . . 16907 2 16 . 1 1 17 17 MET N N 15 0.063 0.002 . . . . . . . 16907 2 17 . 1 1 18 18 ILE N N 15 0.083 0.001 . . . . . . . 16907 2 18 . 1 1 19 19 ASP N N 15 0.088 0.001 . . . . . . . 16907 2 19 . 1 1 20 20 GLY N N 15 0.090 0.001 . . . . . . . 16907 2 20 . 1 1 21 21 TRP N N 15 0.081 0.002 . . . . . . . 16907 2 21 . 1 1 22 22 TYR N N 15 0.071 0.001 . . . . . . . 16907 2 22 . 1 1 23 23 GLY N N 15 0.110 0.002 . . . . . . . 16907 2 stop_ save_