data_11515 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11515 _Entry.Title ; goat alpha-lactalbumin at pH 2.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-30 _Entry.Accession_date 2012-11-02 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2012-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.31 _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.ORCID _Entry_author.Entry_ID 1 Takashi Nakamura . . . . 11515 2 Tomoyasu Aizawa . . . . 11515 3 Makoto Demura . . . . 11515 4 Keiichi Kawano . . . . 11515 5 Koki Makabe . . . . 11515 6 Kunihiro Kuwajima . . . . 11515 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11515 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 40 11515 '1H chemical shifts' 40 11515 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 . . 2017-03-13 . original BMRB . 11515 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 11515 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23580643 _Citation.Full_citation . _Citation.Title ; Molecular mechanisms of the cytotoxicity of human alpha-lactalbumin made lethal to tumor cells (HAMLET) and other protein-oleic acid complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 14408 _Citation.Page_last 14416 _Citation.Year 2013 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Takashi Nakamura T. . . . 11515 1 2 Tomoyasu Aizawa T. . . . 11515 1 3 Ryusho Kariya R. . . . 11515 1 4 Seiji Okada S. . . . 11515 1 5 Makoto Demura M. . . . 11515 1 6 Keiichi Kawano K. . . . 11515 1 7 Koki Makabe K. . . . 11515 1 8 Kunihiro Kuwajima K. . . . 11515 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11515 _Assembly.ID 1 _Assembly.Name 'goat alpha-lactalbumin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'goat alpha-lactalbumin' 1 $goat_alpha-lactalbumin A . yes 'molten globule' no no . . . 11515 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity 1 CYS 6 6 SG . 1 entity 1 CYS 120 120 SG . . 6 CYS . . . 120 CYS . 11515 1 2 disulfide single . 1 entity 1 CYS 28 28 SG . 1 entity 1 CYS 111 111 SG . . 28 CYS . . . 111 CYS . 11515 1 3 disulfide single . 1 entity 1 CYS 61 61 SG . 1 entity 1 CYS 77 77 SG . . 61 CYS . . . 77 CYS . 11515 1 4 disulfide single . 1 entity 1 CYS 73 73 SG . 1 entity 1 CYS 91 91 SG . . 73 CYS . . . 91 CYS . 11515 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_goat_alpha-lactalbumin _Entity.Sf_category entity _Entity.Sf_framecode goat_alpha-lactalbumin _Entity.Entry_ID 11515 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name goat_alpha-lactalbumin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EQLTKCEVFQKLKDLKDYGG VSLPEWVCTAFHTSGYDTQA IVQNNDSTEYGLFQINNKIW CKDDQNPHSRNICNISCDKF LDDDLTDDIVCAKKILDKVG INYWLAHKALCSEKLDQWLC EKL ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . 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 1 GLU . 11515 1 2 2 GLN . 11515 1 3 3 LEU . 11515 1 4 4 THR . 11515 1 5 5 LYS . 11515 1 6 6 CYS . 11515 1 7 7 GLU . 11515 1 8 8 VAL . 11515 1 9 9 PHE . 11515 1 10 10 GLN . 11515 1 11 11 LYS . 11515 1 12 12 LEU . 11515 1 13 13 LYS . 11515 1 14 14 ASP . 11515 1 15 15 LEU . 11515 1 16 16 LYS . 11515 1 17 17 ASP . 11515 1 18 18 TYR . 11515 1 19 19 GLY . 11515 1 20 20 GLY . 11515 1 21 21 VAL . 11515 1 22 22 SER . 11515 1 23 23 LEU . 11515 1 24 24 PRO . 11515 1 25 25 GLU . 11515 1 26 26 TRP . 11515 1 27 27 VAL . 11515 1 28 28 CYS . 11515 1 29 29 THR . 11515 1 30 30 ALA . 11515 1 31 31 PHE . 11515 1 32 32 HIS . 11515 1 33 33 THR . 11515 1 34 34 SER . 11515 1 35 35 GLY . 11515 1 36 36 TYR . 11515 1 37 37 ASP . 11515 1 38 38 THR . 11515 1 39 39 GLN . 11515 1 40 40 ALA . 11515 1 41 41 ILE . 11515 1 42 42 VAL . 11515 1 43 43 GLN . 11515 1 44 44 ASN . 11515 1 45 45 ASN . 11515 1 46 46 ASP . 11515 1 47 47 SER . 11515 1 48 48 THR . 11515 1 49 49 GLU . 11515 1 50 50 TYR . 11515 1 51 51 GLY . 11515 1 52 52 LEU . 11515 1 53 53 PHE . 11515 1 54 54 GLN . 11515 1 55 55 ILE . 11515 1 56 56 ASN . 11515 1 57 57 ASN . 11515 1 58 58 LYS . 11515 1 59 59 ILE . 11515 1 60 60 TRP . 11515 1 61 61 CYS . 11515 1 62 62 LYS . 11515 1 63 63 ASP . 11515 1 64 64 ASP . 11515 1 65 65 GLN . 11515 1 66 66 ASN . 11515 1 67 67 PRO . 11515 1 68 68 HIS . 11515 1 69 69 SER . 11515 1 70 70 ARG . 11515 1 71 71 ASN . 11515 1 72 72 ILE . 11515 1 73 73 CYS . 11515 1 74 74 ASN . 11515 1 75 75 ILE . 11515 1 76 76 SER . 11515 1 77 77 CYS . 11515 1 78 78 ASP . 11515 1 79 79 LYS . 11515 1 80 80 PHE . 11515 1 81 81 LEU . 11515 1 82 82 ASP . 11515 1 83 83 ASP . 11515 1 84 84 ASP . 11515 1 85 85 LEU . 11515 1 86 86 THR . 11515 1 87 87 ASP . 11515 1 88 88 ASP . 11515 1 89 89 ILE . 11515 1 90 90 VAL . 11515 1 91 91 CYS . 11515 1 92 92 ALA . 11515 1 93 93 LYS . 11515 1 94 94 LYS . 11515 1 95 95 ILE . 11515 1 96 96 LEU . 11515 1 97 97 ASP . 11515 1 98 98 LYS . 11515 1 99 99 VAL . 11515 1 100 100 GLY . 11515 1 101 101 ILE . 11515 1 102 102 ASN . 11515 1 103 103 TYR . 11515 1 104 104 TRP . 11515 1 105 105 LEU . 11515 1 106 106 ALA . 11515 1 107 107 HIS . 11515 1 108 108 LYS . 11515 1 109 109 ALA . 11515 1 110 110 LEU . 11515 1 111 111 CYS . 11515 1 112 112 SER . 11515 1 113 113 GLU . 11515 1 114 114 LYS . 11515 1 115 115 LEU . 11515 1 116 116 ASP . 11515 1 117 117 GLN . 11515 1 118 118 TRP . 11515 1 119 119 LEU . 11515 1 120 120 CYS . 11515 1 121 121 GLU . 11515 1 122 122 LYS . 11515 1 123 123 LEU . 11515 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 . GLU 1 1 11515 1 . GLN 2 2 11515 1 . LEU 3 3 11515 1 . THR 4 4 11515 1 . LYS 5 5 11515 1 . CYS 6 6 11515 1 . GLU 7 7 11515 1 . VAL 8 8 11515 1 . PHE 9 9 11515 1 . GLN 10 10 11515 1 . LYS 11 11 11515 1 . LEU 12 12 11515 1 . LYS 13 13 11515 1 . ASP 14 14 11515 1 . LEU 15 15 11515 1 . LYS 16 16 11515 1 . ASP 17 17 11515 1 . TYR 18 18 11515 1 . GLY 19 19 11515 1 . GLY 20 20 11515 1 . VAL 21 21 11515 1 . SER 22 22 11515 1 . LEU 23 23 11515 1 . PRO 24 24 11515 1 . GLU 25 25 11515 1 . TRP 26 26 11515 1 . VAL 27 27 11515 1 . CYS 28 28 11515 1 . THR 29 29 11515 1 . ALA 30 30 11515 1 . PHE 31 31 11515 1 . HIS 32 32 11515 1 . THR 33 33 11515 1 . SER 34 34 11515 1 . GLY 35 35 11515 1 . TYR 36 36 11515 1 . ASP 37 37 11515 1 . THR 38 38 11515 1 . GLN 39 39 11515 1 . ALA 40 40 11515 1 . ILE 41 41 11515 1 . VAL 42 42 11515 1 . GLN 43 43 11515 1 . ASN 44 44 11515 1 . ASN 45 45 11515 1 . ASP 46 46 11515 1 . SER 47 47 11515 1 . THR 48 48 11515 1 . GLU 49 49 11515 1 . TYR 50 50 11515 1 . GLY 51 51 11515 1 . LEU 52 52 11515 1 . PHE 53 53 11515 1 . GLN 54 54 11515 1 . ILE 55 55 11515 1 . ASN 56 56 11515 1 . ASN 57 57 11515 1 . LYS 58 58 11515 1 . ILE 59 59 11515 1 . TRP 60 60 11515 1 . CYS 61 61 11515 1 . LYS 62 62 11515 1 . ASP 63 63 11515 1 . ASP 64 64 11515 1 . GLN 65 65 11515 1 . ASN 66 66 11515 1 . PRO 67 67 11515 1 . HIS 68 68 11515 1 . SER 69 69 11515 1 . ARG 70 70 11515 1 . ASN 71 71 11515 1 . ILE 72 72 11515 1 . CYS 73 73 11515 1 . ASN 74 74 11515 1 . ILE 75 75 11515 1 . SER 76 76 11515 1 . CYS 77 77 11515 1 . ASP 78 78 11515 1 . LYS 79 79 11515 1 . PHE 80 80 11515 1 . LEU 81 81 11515 1 . ASP 82 82 11515 1 . ASP 83 83 11515 1 . ASP 84 84 11515 1 . LEU 85 85 11515 1 . THR 86 86 11515 1 . ASP 87 87 11515 1 . ASP 88 88 11515 1 . ILE 89 89 11515 1 . VAL 90 90 11515 1 . CYS 91 91 11515 1 . ALA 92 92 11515 1 . LYS 93 93 11515 1 . LYS 94 94 11515 1 . ILE 95 95 11515 1 . LEU 96 96 11515 1 . ASP 97 97 11515 1 . LYS 98 98 11515 1 . VAL 99 99 11515 1 . GLY 100 100 11515 1 . ILE 101 101 11515 1 . ASN 102 102 11515 1 . TYR 103 103 11515 1 . TRP 104 104 11515 1 . LEU 105 105 11515 1 . ALA 106 106 11515 1 . HIS 107 107 11515 1 . LYS 108 108 11515 1 . ALA 109 109 11515 1 . LEU 110 110 11515 1 . CYS 111 111 11515 1 . SER 112 112 11515 1 . GLU 113 113 11515 1 . LYS 114 114 11515 1 . LEU 115 115 11515 1 . ASP 116 116 11515 1 . GLN 117 117 11515 1 . TRP 118 118 11515 1 . LEU 119 119 11515 1 . CYS 120 120 11515 1 . GLU 121 121 11515 1 . LYS 122 122 11515 1 . LEU 123 123 11515 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 11515 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $goat_alpha-lactalbumin . 9922 organism . Capra Capra . . Eukaryota Metazoa . Capra . . . . . . . . . . . . . 11515 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 11515 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $goat_alpha-lactalbumin . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . pSCREEN-LA . . . 11515 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11515 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'goat alpha-lactalbumin' '[U-95% 13C; U-95% 15N]' . . 1 $goat_alpha-lactalbumin . protein 300 . . uM . . . . 11515 1 2 D2O . . . . . . solvent 10 . . % . . . . 11515 1 3 H2O . . . . . . solvent 90 . . % . . . . 11515 1 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 11515 _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 pH 2.0 . pH 11515 1 pressure 1 . atm 11515 1 temperature 323.15 . K 11515 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11515 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 11515 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11515 1 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 11515 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 920 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 11515 _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 JEOL ECA . 920 . . . 11515 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 11515 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11515 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11515 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 11515 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11515 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . 11515 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 11515 _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 '3D CBCA(CO)NH' . . . 11515 1 2 '3D HNCACB' . . . 11515 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 GLU H H 1 8.626 . . 1 . . . . 1 GLU H . 11515 1 2 . 1 1 1 1 GLU N N 15 123.521 . . 1 . . . . 1 GLU N . 11515 1 3 . 1 1 2 2 GLN H H 1 8.412 . . 1 . . . . 2 GLN H . 11515 1 4 . 1 1 2 2 GLN N N 15 122.396 . . 1 . . . . 2 GLN N . 11515 1 5 . 1 1 3 3 LEU H H 1 8.195 . . 1 . . . . 3 LEU H . 11515 1 6 . 1 1 3 3 LEU N N 15 123.698 . . 1 . . . . 3 LEU N . 11515 1 7 . 1 1 4 4 THR H H 1 7.999 . . 1 . . . . 4 THR H . 11515 1 8 . 1 1 4 4 THR N N 15 114.366 . . 1 . . . . 4 THR N . 11515 1 9 . 1 1 15 15 LEU H H 1 8.150 . . 1 . . . . 15 LEU H . 11515 1 10 . 1 1 15 15 LEU N N 15 122.813 . . 1 . . . . 15 LEU N . 11515 1 11 . 1 1 16 16 LYS H H 1 8.091 . . 1 . . . . 16 LYS H . 11515 1 12 . 1 1 16 16 LYS N N 15 121.168 . . 1 . . . . 16 LYS N . 11515 1 13 . 1 1 17 17 ASP H H 1 8.201 . . 1 . . . . 17 ASP H . 11515 1 14 . 1 1 17 17 ASP N N 15 119.318 . . 1 . . . . 17 ASP N . 11515 1 15 . 1 1 18 18 TYR H H 1 7.735 . . 1 . . . . 18 TYR H . 11515 1 16 . 1 1 18 18 TYR N N 15 118.598 . . 1 . . . . 18 TYR N . 11515 1 17 . 1 1 19 19 GLY H H 1 8.166 . . 1 . . . . 19 GLY H . 11515 1 18 . 1 1 19 19 GLY N N 15 109.995 . . 1 . . . . 19 GLY N . 11515 1 19 . 1 1 20 20 GLY H H 1 7.824 . . 1 . . . . 20 GLY H . 11515 1 20 . 1 1 20 20 GLY N N 15 107.657 . . 1 . . . . 20 GLY N . 11515 1 21 . 1 1 21 21 VAL H H 1 7.651 . . 1 . . . . 21 VAL H . 11515 1 22 . 1 1 21 21 VAL N N 15 118.016 . . 1 . . . . 21 VAL N . 11515 1 23 . 1 1 31 31 PHE H H 1 8.183 . . 1 . . . . 31 PHE H . 11515 1 24 . 1 1 31 31 PHE N N 15 121.991 . . 1 . . . . 31 PHE N . 11515 1 25 . 1 1 34 34 SER H H 1 8.105 . . 1 . . . . 34 SER H . 11515 1 26 . 1 1 34 34 SER N N 15 117.536 . . 1 . . . . 34 SER N . 11515 1 27 . 1 1 35 35 GLY H H 1 8.047 . . 1 . . . . 35 GLY H . 11515 1 28 . 1 1 35 35 GLY N N 15 109.269 . . 1 . . . . 35 GLY N . 11515 1 29 . 1 1 36 36 TYR H H 1 7.721 . . 1 . . . . 36 TYR H . 11515 1 30 . 1 1 36 36 TYR N N 15 120.928 . . 1 . . . . 36 TYR N . 11515 1 31 . 1 1 37 37 ASP H H 1 8.178 . . 1 . . . . 37 ASP H . 11515 1 32 . 1 1 37 37 ASP N N 15 120.089 . . 1 . . . . 37 ASP N . 11515 1 33 . 1 1 38 38 THR H H 1 7.897 . . 1 . . . . 38 THR H . 11515 1 34 . 1 1 38 38 THR N N 15 113.921 . . 1 . . . . 38 THR N . 11515 1 35 . 1 1 39 39 GLN H H 1 7.843 . . 1 . . . . 39 GLN H . 11515 1 36 . 1 1 39 39 GLN N N 15 122.196 . . 1 . . . . 39 GLN N . 11515 1 37 . 1 1 40 40 ALA H H 1 7.792 . . 1 . . . . 40 ALA H . 11515 1 38 . 1 1 40 40 ALA N N 15 124.372 . . 1 . . . . 40 ALA N . 11515 1 39 . 1 1 41 41 ILE H H 1 7.739 . . 1 . . . . 41 ILE H . 11515 1 40 . 1 1 41 41 ILE N N 15 121.271 . . 1 . . . . 41 ILE N . 11515 1 41 . 1 1 42 42 VAL H H 1 7.916 . . 1 . . . . 42 VAL H . 11515 1 42 . 1 1 42 42 VAL N N 15 123.464 . . 1 . . . . 42 VAL N . 11515 1 43 . 1 1 43 43 GLN H H 1 8.265 . . 1 . . . . 43 GLN H . 11515 1 44 . 1 1 43 43 GLN N N 15 122.333 . . 1 . . . . 43 GLN N . 11515 1 45 . 1 1 45 45 ASN H H 1 8.270 . . 1 . . . . 45 ASN H . 11515 1 46 . 1 1 45 45 ASN N N 15 119.078 . . 1 . . . . 45 ASN N . 11515 1 47 . 1 1 46 46 ASP H H 1 8.276 . . 1 . . . . 46 ASP H . 11515 1 48 . 1 1 46 46 ASP N N 15 118.872 . . 1 . . . . 46 ASP N . 11515 1 49 . 1 1 47 47 SER H H 1 8.116 . . 1 . . . . 47 SER H . 11515 1 50 . 1 1 47 47 SER N N 15 115.583 . . 1 . . . . 47 SER N . 11515 1 51 . 1 1 48 48 THR H H 1 7.965 . . 1 . . . . 48 THR H . 11515 1 52 . 1 1 48 48 THR N N 15 115.000 . . 1 . . . . 48 THR N . 11515 1 53 . 1 1 50 50 TYR H H 1 7.735 . . 1 . . . . 50 TYR H . 11515 1 54 . 1 1 50 50 TYR N N 15 118.598 . . 1 . . . . 50 TYR N . 11515 1 55 . 1 1 51 51 GLY H H 1 8.034 . . 1 . . . . 51 GLY H . 11515 1 56 . 1 1 51 51 GLY N N 15 108.678 . . 1 . . . . 51 GLY N . 11515 1 57 . 1 1 53 53 PHE H H 1 8.029 . . 1 . . . . 53 PHE H . 11515 1 58 . 1 1 53 53 PHE N N 15 119.592 . . 1 . . . . 53 PHE N . 11515 1 59 . 1 1 54 54 GLN H H 1 7.991 . . 1 . . . . 54 GLN H . 11515 1 60 . 1 1 54 54 GLN N N 15 120.209 . . 1 . . . . 54 GLN N . 11515 1 61 . 1 1 64 64 ASP H H 1 8.241 . . 1 . . . . 64 ASP H . 11515 1 62 . 1 1 64 64 ASP N N 15 118.684 . . 1 . . . . 64 ASP N . 11515 1 63 . 1 1 65 65 GLN H H 1 7.850 . . 1 . . . . 65 GLN H . 11515 1 64 . 1 1 65 65 GLN N N 15 119.626 . . 1 . . . . 65 GLN N . 11515 1 65 . 1 1 68 68 HIS H H 1 8.338 . . 1 . . . . 68 HIS H . 11515 1 66 . 1 1 68 68 HIS N N 15 115.826 . . 1 . . . . 68 HIS N . 11515 1 67 . 1 1 69 69 SER H H 1 7.772 . . 1 . . . . 69 SER H . 11515 1 68 . 1 1 69 69 SER N N 15 115.035 . . 1 . . . . 69 SER N . 11515 1 69 . 1 1 70 70 ARG H H 1 8.133 . . 1 . . . . 70 ARG H . 11515 1 70 . 1 1 70 70 ARG N N 15 117.211 . . 1 . . . . 70 ARG N . 11515 1 71 . 1 1 76 76 SER H H 1 8.050 . . 1 . . . . 76 SER H . 11515 1 72 . 1 1 76 76 SER N N 15 117.879 . . 1 . . . . 76 SER N . 11515 1 73 . 1 1 83 83 ASP H H 1 7.920 . . 1 . . . . 83 ASP H . 11515 1 74 . 1 1 83 83 ASP N N 15 117.330 . . 1 . . . . 83 ASP N . 11515 1 75 . 1 1 84 84 ASP H H 1 7.920 . . 1 . . . . 84 ASP H . 11515 1 76 . 1 1 84 84 ASP N N 15 117.330 . . 1 . . . . 84 ASP N . 11515 1 77 . 1 1 100 100 GLY H H 1 8.004 . . 1 . . . . 100 GLY H . 11515 1 78 . 1 1 100 100 GLY N N 15 109.672 . . 1 . . . . 100 GLY N . 11515 1 79 . 1 1 123 123 LEU H H 1 7.892 . . 1 . . . . 123 LEU H . 11515 1 80 . 1 1 123 123 LEU N N 15 124.561 . . 1 . . . . 123 LEU N . 11515 1 stop_ save_