data_3000 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3000 _Entry.Title ; Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance Spectra of Reduced High-Potential Ferredoxin (HiPIP) from Chromatium vinosum ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Jacques Gaillard . . . 3000 2 J. Albrand . P. . 3000 3 Jean-Marc Moulis . . . 3000 4 David Wemmer . . . 3000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 25 3000 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 5 . . 2010-06-17 . revision BMRB 'Complete natural source information' 3000 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3000 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 3000 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3000 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3000 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3000 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gaillard, Jacques, Albrand, J.P., Moulis, Jean-Marc, Wemmer, David, "Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance Spectra of Reduced High-Potential Ferredoxin (HiPIP) from Chromatium vinosum," Biochemistry 31 (24), 5632-5639 (1992). ; _Citation.Title ; Sequence-Specific Assignments of the 1H Nuclear Magnetic Resonance Spectra of Reduced High-Potential Ferredoxin (HiPIP) from Chromatium vinosum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 24 _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 5632 _Citation.Page_last 5639 _Citation.Year 1992 _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 Jacques Gaillard . . . 3000 1 2 J. Albrand . P. . 3000 1 3 Jean-Marc Moulis . . . 3000 1 4 David Wemmer . . . 3000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HiPIP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HiPIP _Assembly.Entry_ID 3000 _Assembly.ID 1 _Assembly.Name HiPIP _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 . _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 HiPIP 1 $HiPIP . . . . . . . . . 3000 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HIP . 'Oxidized High Potential Iron Protein (Hipip)' . . . . 3000 1 yes PDB 1HRQ . 'High Potential Iron Sulfur Protein (Hipip) (Reduced) (Nmr, 1 Structure)' . . . . 3000 1 yes PDB 1HRR . 'Molecule: Reduced High Potential Iron Sulfur Protein; Synonym: Hipip; Other_details: Nmr, 15 Structures' . . . . 3000 1 yes PDB 1NEH . 'High Potential Iron-Sulfur Protein' . . . . 3000 1 yes PDB 1NOE . 'Nmr Study Of Reduced High Potential Iron Sulfur Protein' . . . . 3000 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID HiPIP system 3000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HiPIP _Entity.Sf_category entity _Entity.Sf_framecode HiPIP _Entity.Entry_ID 3000 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HiPIP _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 ; SAPANAVAADDATAIALKYN QDATKSERVAAARPGLPPEE QHCANCQFMQADAAGATDEW KGCQLFPGKLINVNGWCASW TLKAG ; _Entity.Polymer_seq_one_letter_code ; SAPANAVAADDATAIALKYN QDATKSERVAAARPGLPPEE QHCANCQFMQADAAGATDEW KGCQLFPGKLINVNGWCASW TLKAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2219 . HiPIP . . . . . 100.00 85 97.65 100.00 1.92e-52 . . . . 3000 1 2 no BMRB 2220 . HiPIP . . . . . 100.00 85 97.65 100.00 1.92e-52 . . . . 3000 1 3 no BMRB 2221 . HiPIP . . . . . 100.00 85 97.65 100.00 1.92e-52 . . . . 3000 1 4 no BMRB 2222 . HiPIP . . . . . 100.00 85 97.65 100.00 1.92e-52 . . . . 3000 1 5 no BMRB 2999 . HiPIP . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 6 no PDB 1B0Y . "Mutant H42q Of Hipip From Chromatium Vinosum At 0.93a" . . . . . 100.00 85 97.65 98.82 5.41e-52 . . . . 3000 1 7 no PDB 1CKU . "Ab Initio Solution And Refinement Of Two High Potential Iron Protein Structures At Atomic Resolution" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 8 no PDB 1HIP . "Two-Angstrom Crystal Structure Of Oxidized Chromatium High Potential Iron Protein" . . . . . 100.00 85 97.65 100.00 1.92e-52 . . . . 3000 1 9 no PDB 1HRQ . "The Three-Dimensional Solution Structure Of The Reduced High-Potential Iron-Sulfur Protein From Chromatium Vinosum Through Nmr" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 10 no PDB 1HRR . "The Three Dimensional Structure Of The Reduced High Potential Iron-Sulfur Protein From Chromatium Vinosum Through Nmr" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 11 no PDB 1JS2 . "Crystal Structure Of C77s Hipip: A Serine Ligated [4fe-4s] Cluster" . . . . . 100.00 89 98.82 98.82 7.58e-53 . . . . 3000 1 12 no PDB 1NEH . "High Potential Iron-Sulfur Protein" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 13 no PDB 1NOE . "Nmr Study Of Reduced High Potential Iron Sulfur Protein" . . . . . 100.00 86 98.82 98.82 8.93e-53 . . . . 3000 1 14 no GB AAB35045 . "HiPIP=high potential iron-sulfur protein [Chromatium vinosum, Peptide, 85 aa]" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 15 no GB AAB48829 . "high potential iron-sulfur protein precursor [Allochromatium vinosum DSM 180]" . . . . . 100.00 122 100.00 100.00 2.58e-54 . . . . 3000 1 16 no GB AAD14000 . "high-potential iron protein [Allochromatium vinosum]" . . . . . 100.00 86 97.65 100.00 1.83e-52 . . . . 3000 1 17 no GB ADC63191 . "High potential iron-sulfur protein [Allochromatium vinosum DSM 180]" . . . . . 100.00 122 100.00 100.00 2.58e-54 . . . . 3000 1 18 no PIR IHKREV . "high potential iron-sulfur protein [validated] - Chromatium vinosum [Allochromatium vinosum]" . . . . . 100.00 85 100.00 100.00 8.07e-54 . . . . 3000 1 19 no REF WP_012971463 . "high-potential iron-sulfur protein [Allochromatium vinosum]" . . . . . 100.00 122 100.00 100.00 2.58e-54 . . . . 3000 1 20 no SP B3EBZ3 . "RecName: Full=High-potential iron-sulfur protein; Short=HiPIP [Allochromatium warmingii]" . . . . . 100.00 85 97.65 100.00 3.22e-53 . . . . 3000 1 21 no SP P00260 . "RecName: Full=High-potential iron-sulfur protein; Short=HiPIP; Flags: Precursor" . . . . . 100.00 122 100.00 100.00 2.58e-54 . . . . 3000 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HiPIP common 3000 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 1 SER . 3000 1 2 2 ALA . 3000 1 3 3 PRO . 3000 1 4 4 ALA . 3000 1 5 5 ASN . 3000 1 6 6 ALA . 3000 1 7 7 VAL . 3000 1 8 8 ALA . 3000 1 9 9 ALA . 3000 1 10 10 ASP . 3000 1 11 11 ASP . 3000 1 12 12 ALA . 3000 1 13 13 THR . 3000 1 14 14 ALA . 3000 1 15 15 ILE . 3000 1 16 16 ALA . 3000 1 17 17 LEU . 3000 1 18 18 LYS . 3000 1 19 19 TYR . 3000 1 20 20 ASN . 3000 1 21 21 GLN . 3000 1 22 22 ASP . 3000 1 23 23 ALA . 3000 1 24 24 THR . 3000 1 25 25 LYS . 3000 1 26 26 SER . 3000 1 27 27 GLU . 3000 1 28 28 ARG . 3000 1 29 29 VAL . 3000 1 30 30 ALA . 3000 1 31 31 ALA . 3000 1 32 32 ALA . 3000 1 33 33 ARG . 3000 1 34 34 PRO . 3000 1 35 35 GLY . 3000 1 36 36 LEU . 3000 1 37 37 PRO . 3000 1 38 38 PRO . 3000 1 39 39 GLU . 3000 1 40 40 GLU . 3000 1 41 41 GLN . 3000 1 42 42 HIS . 3000 1 43 43 CYS . 3000 1 44 44 ALA . 3000 1 45 45 ASN . 3000 1 46 46 CYS . 3000 1 47 47 GLN . 3000 1 48 48 PHE . 3000 1 49 49 MET . 3000 1 50 50 GLN . 3000 1 51 51 ALA . 3000 1 52 52 ASP . 3000 1 53 53 ALA . 3000 1 54 54 ALA . 3000 1 55 55 GLY . 3000 1 56 56 ALA . 3000 1 57 57 THR . 3000 1 58 58 ASP . 3000 1 59 59 GLU . 3000 1 60 60 TRP . 3000 1 61 61 LYS . 3000 1 62 62 GLY . 3000 1 63 63 CYS . 3000 1 64 64 GLN . 3000 1 65 65 LEU . 3000 1 66 66 PHE . 3000 1 67 67 PRO . 3000 1 68 68 GLY . 3000 1 69 69 LYS . 3000 1 70 70 LEU . 3000 1 71 71 ILE . 3000 1 72 72 ASN . 3000 1 73 73 VAL . 3000 1 74 74 ASN . 3000 1 75 75 GLY . 3000 1 76 76 TRP . 3000 1 77 77 CYS . 3000 1 78 78 ALA . 3000 1 79 79 SER . 3000 1 80 80 TRP . 3000 1 81 81 THR . 3000 1 82 82 LEU . 3000 1 83 83 LYS . 3000 1 84 84 ALA . 3000 1 85 85 GLY . 3000 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 3000 1 . ALA 2 2 3000 1 . PRO 3 3 3000 1 . ALA 4 4 3000 1 . ASN 5 5 3000 1 . ALA 6 6 3000 1 . VAL 7 7 3000 1 . ALA 8 8 3000 1 . ALA 9 9 3000 1 . ASP 10 10 3000 1 . ASP 11 11 3000 1 . ALA 12 12 3000 1 . THR 13 13 3000 1 . ALA 14 14 3000 1 . ILE 15 15 3000 1 . ALA 16 16 3000 1 . LEU 17 17 3000 1 . LYS 18 18 3000 1 . TYR 19 19 3000 1 . ASN 20 20 3000 1 . GLN 21 21 3000 1 . ASP 22 22 3000 1 . ALA 23 23 3000 1 . THR 24 24 3000 1 . LYS 25 25 3000 1 . SER 26 26 3000 1 . GLU 27 27 3000 1 . ARG 28 28 3000 1 . VAL 29 29 3000 1 . ALA 30 30 3000 1 . ALA 31 31 3000 1 . ALA 32 32 3000 1 . ARG 33 33 3000 1 . PRO 34 34 3000 1 . GLY 35 35 3000 1 . LEU 36 36 3000 1 . PRO 37 37 3000 1 . PRO 38 38 3000 1 . GLU 39 39 3000 1 . GLU 40 40 3000 1 . GLN 41 41 3000 1 . HIS 42 42 3000 1 . CYS 43 43 3000 1 . ALA 44 44 3000 1 . ASN 45 45 3000 1 . CYS 46 46 3000 1 . GLN 47 47 3000 1 . PHE 48 48 3000 1 . MET 49 49 3000 1 . GLN 50 50 3000 1 . ALA 51 51 3000 1 . ASP 52 52 3000 1 . ALA 53 53 3000 1 . ALA 54 54 3000 1 . GLY 55 55 3000 1 . ALA 56 56 3000 1 . THR 57 57 3000 1 . ASP 58 58 3000 1 . GLU 59 59 3000 1 . TRP 60 60 3000 1 . LYS 61 61 3000 1 . GLY 62 62 3000 1 . CYS 63 63 3000 1 . GLN 64 64 3000 1 . LEU 65 65 3000 1 . PHE 66 66 3000 1 . PRO 67 67 3000 1 . GLY 68 68 3000 1 . LYS 69 69 3000 1 . LEU 70 70 3000 1 . ILE 71 71 3000 1 . ASN 72 72 3000 1 . VAL 73 73 3000 1 . ASN 74 74 3000 1 . GLY 75 75 3000 1 . TRP 76 76 3000 1 . CYS 77 77 3000 1 . ALA 78 78 3000 1 . SER 79 79 3000 1 . TRP 80 80 3000 1 . THR 81 81 3000 1 . LEU 82 82 3000 1 . LYS 83 83 3000 1 . ALA 84 84 3000 1 . GLY 85 85 3000 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 3000 _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 $HiPIP . 1049 organism . 'Chromatium vinosum' . . . Bacteria . Chromatium vinosum . . . . . . . . . . . . . . . . . . . . . 3000 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 3000 _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 $HiPIP . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3000 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3000 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 3000 _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 6 . na 3000 1 temperature 304 . K 3000 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 3000 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 3000 _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 unknown unknown . 0 'spectrometer information not available' . . 3000 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 3000 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 3000 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 3000 _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 H . H2O/HDO . . . . . ppm 4.7 . . . . . . 1 $entry_citation . . 1 $entry_citation 3000 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 3000 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 3000 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 19 19 TYR HD1 H 1 6.99 . . 1 . . . . . . . . 3000 1 2 . 1 1 19 19 TYR HD2 H 1 6.99 . . 1 . . . . . . . . 3000 1 3 . 1 1 19 19 TYR HE1 H 1 6.7 . . 1 . . . . . . . . 3000 1 4 . 1 1 19 19 TYR HE2 H 1 6.7 . . 1 . . . . . . . . 3000 1 5 . 1 1 48 48 PHE HD1 H 1 7.16 . . 1 . . . . . . . . 3000 1 6 . 1 1 48 48 PHE HD2 H 1 7.16 . . 1 . . . . . . . . 3000 1 7 . 1 1 48 48 PHE HE1 H 1 7.36 . . 1 . . . . . . . . 3000 1 8 . 1 1 48 48 PHE HE2 H 1 7.36 . . 1 . . . . . . . . 3000 1 9 . 1 1 60 60 TRP HD1 H 1 7.2 . . 1 . . . . . . . . 3000 1 10 . 1 1 60 60 TRP HE1 H 1 10.08 . . 1 . . . . . . . . 3000 1 11 . 1 1 60 60 TRP HZ2 H 1 7.48 . . 4 . . . . . . . . 3000 1 12 . 1 1 60 60 TRP HZ3 H 1 7.36 . . 4 . . . . . . . . 3000 1 13 . 1 1 60 60 TRP HH2 H 1 7.21 . . 1 . . . . . . . . 3000 1 14 . 1 1 66 66 PHE HD1 H 1 7.1 . . 1 . . . . . . . . 3000 1 15 . 1 1 66 66 PHE HD2 H 1 7.1 . . 1 . . . . . . . . 3000 1 16 . 1 1 66 66 PHE HE1 H 1 7.84 . . 1 . . . . . . . . 3000 1 17 . 1 1 66 66 PHE HE2 H 1 7.84 . . 1 . . . . . . . . 3000 1 18 . 1 1 76 76 TRP HD1 H 1 6.78 . . 1 . . . . . . . . 3000 1 19 . 1 1 76 76 TRP HE1 H 1 9.83 . . 1 . . . . . . . . 3000 1 20 . 1 1 76 76 TRP HE3 H 1 7.17 . . 1 . . . . . . . . 3000 1 21 . 1 1 76 76 TRP HZ2 H 1 7.48 . . 4 . . . . . . . . 3000 1 22 . 1 1 76 76 TRP HZ3 H 1 6.83 . . 4 . . . . . . . . 3000 1 23 . 1 1 76 76 TRP HH2 H 1 6.65 . . 1 . . . . . . . . 3000 1 24 . 1 1 80 80 TRP HD1 H 1 8.93 . . 1 . . . . . . . . 3000 1 25 . 1 1 80 80 TRP HE1 H 1 10.53 . . 1 . . . . . . . . 3000 1 stop_ save_