data_4596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4596 _Entry.Title ; Cystic fibrosis transmembrane conductance regulator: solution structures of peptides based on the Phe508 region, the most common site of disease-causing DeltaF508 mutation -- P26 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-12-04 _Entry.Original_release_date 2000-12-04 _Entry.Origination author _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 M. Massiah . A. . 4596 2 Y. Ko . H. . 4596 3 P. Pedersen . L. . 4596 4 A. Mildvan . S. . 4596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 170 4596 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 . . 2000-12-04 2000-05-05 original author . 4596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4595 'P25 in Trifluroethanol' 4596 BMRB 4597 'P26 in H2O' 4596 BMRB 4598 'P25 in H2O' 4596 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4596 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99303984 _Citation.DOI . _Citation.PubMed_ID 10360942 _Citation.Full_citation . _Citation.Title ; Cystic fibrosis transmembrane conductance regulator: solution structures of peptides based on the Phe508 region, the most common site of disease-causing DeltaF508 mutation -- P26 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue . _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 7453 _Citation.Page_last 7461 _Citation.Year 1999 _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 M. Massiah . A. . 4596 1 2 Y. Ko . H. . 4596 1 3 P. Pedersen . L. . 4596 1 4 A. Mildvan . S. . 4596 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'P26 TFE' 4596 1 'cystic fibrosis' 4596 1 peptides 4596 1 NMR 4596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cftr-p26 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cftr-p26 _Assembly.Entry_ID 4596 _Assembly.ID 1 _Assembly.Name 'cystic fibrosis transmembrane conductance regulator (CFTR)' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4596 1 stop_ 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 'cystic fibrosis transmembrane conductance regulator' 1 $cftr-p26 . . . native . . . . . 4596 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 . PDB 1CKX . 'A Chain A, Cystic Fibrosis Transmembrane Conductance Regulator: Solution Structures Of Peptides Based On The Phe508 Region, The Most Common Site Of Disease-Causing Delta-F508 Mutation' . . . . 4596 1 . PDB 1CKY . 'A Chain A, Cystic Fibrosis Transmembrane Conductance Regulator: Solution Structures Of Peptides Based On The Phe508 Region, The Most Common Site Of Disease-Causing Delta-F508 Mutation' . . . . 4596 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cystic fibrosis transmembrane conductance regulator (CFTR)' system 4596 1 cftr-p26 abbreviation 4596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cftr-p26 _Entity.Sf_category entity _Entity.Sf_framecode cftr-p26 _Entity.Entry_ID 4596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PROTEIN (CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR (CFTR))' _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 ; MPGTIKENIIFGVSYDEYRY RSVIKA ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 2015-11-24 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 25696 . hCFTR_NBD1_delta_RI . . . . . 100.00 229 100.00 100.00 1.86e-08 . . . . 4596 1 2 no BMRB 25697 . hCFTR_NBD1_delta_RI_I539T . . . . . 100.00 229 100.00 100.00 1.15e-08 . . . . 4596 1 3 no BMRB 4597 . "PROTEIN (CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR (CFTR))" . . . . . 100.00 26 100.00 100.00 1.05e-08 . . . . 4596 1 4 no PDB 1CKX . "Cystic Fibrosis Transmembrane Conductance Regulator: Solution Structures Of Peptides Based On The Phe508 Region, The Most Commo" . . . . . 100.00 26 100.00 100.00 1.05e-08 . . . . 4596 1 5 no PDB 1CKY . "Cystic Fibrosis Transmembrane Conductance Regulator: Solution Structures Of Peptides Based On The Phe508 Region, The Most Commo" . . . . . 100.00 26 100.00 100.00 1.05e-08 . . . . 4596 1 6 no PDB 2BBO . "Human Nbd1 With Phe508" . . . . . 100.00 291 100.00 100.00 1.16e-08 . . . . 4596 1 7 no PDB 2PZE . "Minimal Human Cftr First Nucleotide Binding Domain As A Head-To-Tail Dimer" . . . . . 100.00 229 100.00 100.00 1.86e-08 . . . . 4596 1 8 no PDB 2PZG . "Minimal Human Cftr First Nucleotide Binding Domain As A Monomer" . . . . . 100.00 241 100.00 100.00 2.10e-08 . . . . 4596 1 9 no DBJ BAK78871 . "cystic fibrosis transmembrane conductance regulator [Cavia porcellus]" . . . . . 100.00 1481 100.00 100.00 3.61e-08 . . . . 4596 1 10 no EMBL CAE00691 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 64 100.00 100.00 6.87e-09 . . . . 4596 1 11 no EMBL CAE00692 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 64 100.00 100.00 6.87e-09 . . . . 4596 1 12 no EMBL CAE00693 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 64 100.00 100.00 6.87e-09 . . . . 4596 1 13 no GB AAA35680 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 1480 100.00 100.00 3.38e-08 . . . . 4596 1 14 no GB AAB46352 . "unknown [Homo sapiens]" . . . . . 100.00 996 100.00 100.00 4.12e-08 . . . . 4596 1 15 no GB AAB46752 . "cystic fibrosis transmembrane conductance regulator, partial [Mustela putorius furo]" . . . . . 100.00 269 100.00 100.00 1.18e-08 . . . . 4596 1 16 no GB AAC13657 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 1480 100.00 100.00 3.38e-08 . . . . 4596 1 17 no GB AAC48608 . "CFTR chloride channel [Oryctolagus cuniculus]" . . . . . 100.00 1450 100.00 100.00 3.67e-08 . . . . 4596 1 18 no REF NP_000483 . "cystic fibrosis transmembrane conductance regulator [Homo sapiens]" . . . . . 100.00 1480 100.00 100.00 3.38e-08 . . . . 4596 1 19 no REF NP_001007144 . "cystic fibrosis transmembrane conductance regulator [Canis lupus familiaris]" . . . . . 100.00 1483 100.00 100.00 3.51e-08 . . . . 4596 1 20 no REF NP_001073386 . "cystic fibrosis transmembrane conductance regulator [Pan troglodytes]" . . . . . 100.00 1480 100.00 100.00 3.61e-08 . . . . 4596 1 21 no REF NP_001098420 . "cystic fibrosis transmembrane conductance regulator [Sus scrofa]" . . . . . 100.00 1482 100.00 100.00 3.44e-08 . . . . 4596 1 22 no REF NP_001103980 . "cystic fibrosis transmembrane conductance regulator [Equus caballus]" . . . . . 100.00 1481 100.00 100.00 3.75e-08 . . . . 4596 1 23 no SP P13569 . "RecName: Full=Cystic fibrosis transmembrane conductance regulator; Short=CFTR; AltName: Full=ATP-binding cassette sub-family C " . . . . . 100.00 1480 100.00 100.00 3.38e-08 . . . . 4596 1 24 no SP Q00552 . "RecName: Full=Cystic fibrosis transmembrane conductance regulator; Short=CFTR; AltName: Full=ATP-binding cassette sub-family C " . . . . . 100.00 1481 100.00 100.00 3.61e-08 . . . . 4596 1 25 no SP Q00PJ2 . "RecName: Full=Cystic fibrosis transmembrane conductance regulator; Short=CFTR; AltName: Full=ATP-binding cassette sub-family C " . . . . . 100.00 1483 100.00 100.00 4.91e-08 . . . . 4596 1 26 no SP Q07DV2 . "RecName: Full=Cystic fibrosis transmembrane conductance regulator; Short=CFTR; AltName: Full=ATP-binding cassette sub-family C " . . . . . 100.00 1481 100.00 100.00 3.68e-08 . . . . 4596 1 27 no SP Q07DX5 . "RecName: Full=Cystic fibrosis transmembrane conductance regulator; Short=CFTR; AltName: Full=ATP-binding cassette sub-family C " . . . . . 100.00 1480 100.00 100.00 3.44e-08 . . . . 4596 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTEIN (CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR (CFTR))' common 4596 1 cftr-p26 abbreviation 4596 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 . MET . 4596 1 2 . PRO . 4596 1 3 . GLY . 4596 1 4 . THR . 4596 1 5 . ILE . 4596 1 6 . LYS . 4596 1 7 . GLU . 4596 1 8 . ASN . 4596 1 9 . ILE . 4596 1 10 . ILE . 4596 1 11 . PHE . 4596 1 12 . GLY . 4596 1 13 . VAL . 4596 1 14 . SER . 4596 1 15 . TYR . 4596 1 16 . ASP . 4596 1 17 . GLU . 4596 1 18 . TYR . 4596 1 19 . ARG . 4596 1 20 . TYR . 4596 1 21 . ARG . 4596 1 22 . SER . 4596 1 23 . VAL . 4596 1 24 . ILE . 4596 1 25 . LYS . 4596 1 26 . ALA . 4596 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 . MET 1 1 4596 1 . PRO 2 2 4596 1 . GLY 3 3 4596 1 . THR 4 4 4596 1 . ILE 5 5 4596 1 . LYS 6 6 4596 1 . GLU 7 7 4596 1 . ASN 8 8 4596 1 . ILE 9 9 4596 1 . ILE 10 10 4596 1 . PHE 11 11 4596 1 . GLY 12 12 4596 1 . VAL 13 13 4596 1 . SER 14 14 4596 1 . TYR 15 15 4596 1 . ASP 16 16 4596 1 . GLU 17 17 4596 1 . TYR 18 18 4596 1 . ARG 19 19 4596 1 . TYR 20 20 4596 1 . ARG 21 21 4596 1 . SER 22 22 4596 1 . VAL 23 23 4596 1 . ILE 24 24 4596 1 . LYS 25 25 4596 1 . ALA 26 26 4596 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 4596 _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 $cftr-p26 . 9606 organism . 'Homo sapiens' Human . . Eucaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4596 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 4596 _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 $cftr-p26 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4596 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4596 _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 . 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 'PROTEIN (CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR (CFTR))' . . . 1 $cftr-p26 . . . . . mM . . . . 4596 1 2 Trifluroethanol [U-2H] . . . . . . 43 . . % . . . . 4596 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4596 _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 4.0 . n/a 4596 1 temperature 298 . K 4596 1 pressure 1 . atm 4596 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4596 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.8 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 4596 1 stop_ save_ save_NMRVIEW2.1 _Software.Sf_category software _Software.Sf_framecode NMRVIEW2.1 _Software.Entry_ID 4596 _Software.ID 2 _Software.Name NMRVIEW2.1 _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure solution' 4596 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4596 _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 NMR_spectrometer Varian UnityPlus . 600 . . . 4596 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 4596 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4596 1 2 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4596 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4596 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4596 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4596 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4596 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4596 _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 1 H2O 'water protons' . . . . ppm 4.773 internal direct 1 internal spherical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4596 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4596 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 MET HA H 1 4.40 . . 1 . . . . . . . . 4596 1 2 . 1 1 1 1 MET HB2 H 1 2.64 . . 4 . . . . . . . . 4596 1 3 . 1 1 1 1 MET HB3 H 1 2.62 . . 4 . . . . . . . . 4596 1 4 . 1 1 1 1 MET HG2 H 1 2.30 . . 4 . . . . . . . . 4596 1 5 . 1 1 1 1 MET HG3 H 1 2.20 . . 4 . . . . . . . . 4596 1 6 . 1 1 2 2 PRO HA H 1 4.52 . . 1 . . . . . . . . 4596 1 7 . 1 1 2 2 PRO HB2 H 1 2.39 . . 4 . . . . . . . . 4596 1 8 . 1 1 2 2 PRO HB3 H 1 2.12 . . 4 . . . . . . . . 4596 1 9 . 1 1 2 2 PRO HG2 H 1 1.98 . . 4 . . . . . . . . 4596 1 10 . 1 1 2 2 PRO HG3 H 1 2.07 . . 4 . . . . . . . . 4596 1 11 . 1 1 2 2 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 4596 1 12 . 1 1 2 2 PRO HD3 H 1 3.77 . . 2 . . . . . . . . 4596 1 13 . 1 1 3 3 GLY H H 1 8.38 . . 1 . . . . . . . . 4596 1 14 . 1 1 3 3 GLY HA2 H 1 4.05 . . 2 . . . . . . . . 4596 1 15 . 1 1 3 3 GLY HA3 H 1 4.00 . . 2 . . . . . . . . 4596 1 16 . 1 1 4 4 THR H H 1 7.76 . . 1 . . . . . . . . 4596 1 17 . 1 1 4 4 THR HA H 1 4.35 . . 1 . . . . . . . . 4596 1 18 . 1 1 4 4 THR HB H 1 4.39 . . 1 . . . . . . . . 4596 1 19 . 1 1 4 4 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4596 1 20 . 1 1 4 4 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4596 1 21 . 1 1 4 4 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4596 1 22 . 1 1 5 5 ILE H H 1 7.88 . . 1 . . . . . . . . 4596 1 23 . 1 1 5 5 ILE HA H 1 3.99 . . 1 . . . . . . . . 4596 1 24 . 1 1 5 5 ILE HB H 1 1.93 . . 4 . . . . . . . . 4596 1 25 . 1 1 5 5 ILE HG12 H 1 1.61 . . 4 . . . . . . . . 4596 1 26 . 1 1 5 5 ILE HG13 H 1 1.30 . . 4 . . . . . . . . 4596 1 27 . 1 1 5 5 ILE HG21 H 1 0.99 . . 4 . . . . . . . . 4596 1 28 . 1 1 5 5 ILE HG22 H 1 0.99 . . 4 . . . . . . . . 4596 1 29 . 1 1 5 5 ILE HG23 H 1 0.99 . . 4 . . . . . . . . 4596 1 30 . 1 1 5 5 ILE HD11 H 1 0.93 . . 4 . . . . . . . . 4596 1 31 . 1 1 5 5 ILE HD12 H 1 0.93 . . 4 . . . . . . . . 4596 1 32 . 1 1 5 5 ILE HD13 H 1 0.93 . . 4 . . . . . . . . 4596 1 33 . 1 1 6 6 LYS H H 1 7.75 . . 1 . . . . . . . . 4596 1 34 . 1 1 6 6 LYS HA H 1 4.02 . . 1 . . . . . . . . 4596 1 35 . 1 1 6 6 LYS HB2 H 1 1.86 . . 4 . . . . . . . . 4596 1 36 . 1 1 6 6 LYS HG2 H 1 1.52 . . 4 . . . . . . . . 4596 1 37 . 1 1 6 6 LYS HG3 H 1 1.73 . . 4 . . . . . . . . 4596 1 38 . 1 1 6 6 LYS HD2 H 1 1.43 . . 4 . . . . . . . . 4596 1 39 . 1 1 6 6 LYS HE2 H 1 2.97 . . 3 . . . . . . . . 4596 1 40 . 1 1 7 7 GLU H H 1 7.93 . . 1 . . . . . . . . 4596 1 41 . 1 1 7 7 GLU HA H 1 3.98 . . 1 . . . . . . . . 4596 1 42 . 1 1 7 7 GLU HB2 H 1 2.17 . . 4 . . . . . . . . 4596 1 43 . 1 1 7 7 GLU HB3 H 1 2.13 . . 4 . . . . . . . . 4596 1 44 . 1 1 7 7 GLU HG2 H 1 2.48 . . 4 . . . . . . . . 4596 1 45 . 1 1 8 8 ASN H H 1 7.98 . . 1 . . . . . . . . 4596 1 46 . 1 1 8 8 ASN HA H 1 4.47 . . 1 . . . . . . . . 4596 1 47 . 1 1 8 8 ASN HB2 H 1 3.02 . . 4 . . . . . . . . 4596 1 48 . 1 1 8 8 ASN HB3 H 1 2.77 . . 4 . . . . . . . . 4596 1 49 . 1 1 8 8 ASN HD21 H 1 7.16 . . 2 . . . . . . . . 4596 1 50 . 1 1 8 8 ASN HD22 H 1 7.12 . . 2 . . . . . . . . 4596 1 51 . 1 1 9 9 ILE H H 1 8.17 . . 1 . . . . . . . . 4596 1 52 . 1 1 9 9 ILE HA H 1 3.88 . . 1 . . . . . . . . 4596 1 53 . 1 1 9 9 ILE HB H 1 2.05 . . 1 . . . . . . . . 4596 1 54 . 1 1 9 9 ILE HG12 H 1 1.14 . . 2 . . . . . . . . 4596 1 55 . 1 1 9 9 ILE HG13 H 1 1.82 . . 2 . . . . . . . . 4596 1 56 . 1 1 9 9 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4596 1 57 . 1 1 9 9 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4596 1 58 . 1 1 9 9 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4596 1 59 . 1 1 9 9 ILE HD11 H 1 0.87 . . 1 . . . . . . . . 4596 1 60 . 1 1 9 9 ILE HD12 H 1 0.87 . . 1 . . . . . . . . 4596 1 61 . 1 1 9 9 ILE HD13 H 1 0.87 . . 1 . . . . . . . . 4596 1 62 . 1 1 10 10 ILE H H 1 8.12 . . 1 . . . . . . . . 4596 1 63 . 1 1 10 10 ILE HA H 1 3.73 . . 1 . . . . . . . . 4596 1 64 . 1 1 10 10 ILE HB H 1 1.90 . . 1 . . . . . . . . 4596 1 65 . 1 1 10 10 ILE HG12 H 1 1.21 . . 2 . . . . . . . . 4596 1 66 . 1 1 10 10 ILE HG13 H 1 1.73 . . 2 . . . . . . . . 4596 1 67 . 1 1 10 10 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4596 1 68 . 1 1 10 10 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4596 1 69 . 1 1 10 10 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4596 1 70 . 1 1 10 10 ILE HD11 H 1 0.93 . . 1 . . . . . . . . 4596 1 71 . 1 1 10 10 ILE HD12 H 1 0.93 . . 1 . . . . . . . . 4596 1 72 . 1 1 10 10 ILE HD13 H 1 0.93 . . 1 . . . . . . . . 4596 1 73 . 1 1 11 11 PHE H H 1 8.59 . . 1 . . . . . . . . 4596 1 74 . 1 1 11 11 PHE HA H 1 4.27 . . 1 . . . . . . . . 4596 1 75 . 1 1 11 11 PHE HB2 H 1 3.26 . . 2 . . . . . . . . 4596 1 76 . 1 1 11 11 PHE HB3 H 1 3.20 . . 2 . . . . . . . . 4596 1 77 . 1 1 11 11 PHE HD1 H 1 7.22 . . 1 . . . . . . . . 4596 1 78 . 1 1 11 11 PHE HD2 H 1 7.22 . . 1 . . . . . . . . 4596 1 79 . 1 1 11 11 PHE HE1 H 1 7.12 . . 1 . . . . . . . . 4596 1 80 . 1 1 11 11 PHE HE2 H 1 7.12 . . 1 . . . . . . . . 4596 1 81 . 1 1 12 12 GLY H H 1 8.28 . . 1 . . . . . . . . 4596 1 82 . 1 1 12 12 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 4596 1 83 . 1 1 12 12 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 4596 1 84 . 1 1 13 13 VAL H H 1 8.66 . . 1 . . . . . . . . 4596 1 85 . 1 1 13 13 VAL HA H 1 3.84 . . 1 . . . . . . . . 4596 1 86 . 1 1 13 13 VAL HB H 1 2.18 . . 1 . . . . . . . . 4596 1 87 . 1 1 13 13 VAL HG11 H 1 1.11 . . 2 . . . . . . . . 4596 1 88 . 1 1 13 13 VAL HG12 H 1 1.11 . . 2 . . . . . . . . 4596 1 89 . 1 1 13 13 VAL HG13 H 1 1.11 . . 2 . . . . . . . . 4596 1 90 . 1 1 13 13 VAL HG21 H 1 0.98 . . 2 . . . . . . . . 4596 1 91 . 1 1 13 13 VAL HG22 H 1 0.98 . . 2 . . . . . . . . 4596 1 92 . 1 1 13 13 VAL HG23 H 1 0.98 . . 2 . . . . . . . . 4596 1 93 . 1 1 14 14 SER H H 1 8.13 . . 1 . . . . . . . . 4596 1 94 . 1 1 14 14 SER HA H 1 4.21 . . 1 . . . . . . . . 4596 1 95 . 1 1 14 14 SER HB2 H 1 4.08 . . 2 . . . . . . . . 4596 1 96 . 1 1 14 14 SER HB3 H 1 3.88 . . 2 . . . . . . . . 4596 1 97 . 1 1 15 15 TYR H H 1 8.58 . . 1 . . . . . . . . 4596 1 98 . 1 1 15 15 TYR HA H 1 4.20 . . 1 . . . . . . . . 4596 1 99 . 1 1 15 15 TYR HB2 H 1 3.01 . . 2 . . . . . . . . 4596 1 100 . 1 1 15 15 TYR HB3 H 1 2.84 . . 2 . . . . . . . . 4596 1 101 . 1 1 15 15 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 4596 1 102 . 1 1 15 15 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 4596 1 103 . 1 1 15 15 TYR HE1 H 1 6.83 . . 1 . . . . . . . . 4596 1 104 . 1 1 15 15 TYR HE2 H 1 6.83 . . 1 . . . . . . . . 4596 1 105 . 1 1 16 16 ASP H H 1 8.37 . . 1 . . . . . . . . 4596 1 106 . 1 1 16 16 ASP HA H 1 4.34 . . 1 . . . . . . . . 4596 1 107 . 1 1 16 16 ASP HB2 H 1 3.21 . . 2 . . . . . . . . 4596 1 108 . 1 1 17 17 GLU H H 1 8.47 . . 1 . . . . . . . . 4596 1 109 . 1 1 17 17 GLU HA H 1 4.09 . . 1 . . . . . . . . 4596 1 110 . 1 1 17 17 GLU HB2 H 1 2.29 . . 4 . . . . . . . . 4596 1 111 . 1 1 17 17 GLU HB3 H 1 2.11 . . 4 . . . . . . . . 4596 1 112 . 1 1 17 17 GLU HG2 H 1 2.67 . . 4 . . . . . . . . 4596 1 113 . 1 1 17 17 GLU HG3 H 1 2.44 . . 4 . . . . . . . . 4596 1 114 . 1 1 18 18 TYR H H 1 8.20 . . 1 . . . . . . . . 4596 1 115 . 1 1 18 18 TYR HA H 1 4.19 . . 1 . . . . . . . . 4596 1 116 . 1 1 18 18 TYR HB2 H 1 3.13 . . 2 . . . . . . . . 4596 1 117 . 1 1 18 18 TYR HD1 H 1 7.00 . . 1 . . . . . . . . 4596 1 118 . 1 1 18 18 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4596 1 119 . 1 1 19 19 ARG H H 1 8.37 . . 1 . . . . . . . . 4596 1 120 . 1 1 19 19 ARG HA H 1 3.74 . . 1 . . . . . . . . 4596 1 121 . 1 1 19 19 ARG HB2 H 1 1.66 . . 4 . . . . . . . . 4596 1 122 . 1 1 19 19 ARG HG2 H 1 1.43 . . 4 . . . . . . . . 4596 1 123 . 1 1 19 19 ARG HG3 H 1 1.35 . . 4 . . . . . . . . 4596 1 124 . 1 1 20 20 TYR H H 1 8.11 . . 1 . . . . . . . . 4596 1 125 . 1 1 20 20 TYR HA H 1 4.33 . . 1 . . . . . . . . 4596 1 126 . 1 1 20 20 TYR HB2 H 1 3.14 . . 2 . . . . . . . . 4596 1 127 . 1 1 20 20 TYR HB3 H 1 3.07 . . 2 . . . . . . . . 4596 1 128 . 1 1 20 20 TYR HD1 H 1 7.08 . . 1 . . . . . . . . 4596 1 129 . 1 1 20 20 TYR HD2 H 1 7.08 . . 1 . . . . . . . . 4596 1 130 . 1 1 20 20 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 4596 1 131 . 1 1 20 20 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 4596 1 132 . 1 1 21 21 ARG H H 1 8.05 . . 1 . . . . . . . . 4596 1 133 . 1 1 21 21 ARG HA H 1 4.04 . . 1 . . . . . . . . 4596 1 134 . 1 1 21 21 ARG HB2 H 1 1.89 . . 4 . . . . . . . . 4596 1 135 . 1 1 21 21 ARG HG2 H 1 1.84 . . 4 . . . . . . . . 4596 1 136 . 1 1 21 21 ARG HG3 H 1 1.69 . . 4 . . . . . . . . 4596 1 137 . 1 1 22 22 SER H H 1 7.84 . . 1 . . . . . . . . 4596 1 138 . 1 1 22 22 SER HA H 1 4.24 . . 1 . . . . . . . . 4596 1 139 . 1 1 22 22 SER HB2 H 1 3.88 . . 2 . . . . . . . . 4596 1 140 . 1 1 22 22 SER HB3 H 1 3.74 . . 2 . . . . . . . . 4596 1 141 . 1 1 23 23 VAL H H 1 7.58 . . 1 . . . . . . . . 4596 1 142 . 1 1 23 23 VAL HA H 1 4.04 . . 1 . . . . . . . . 4596 1 143 . 1 1 23 23 VAL HB H 1 2.16 . . 1 . . . . . . . . 4596 1 144 . 1 1 23 23 VAL HG11 H 1 0.99 . . 2 . . . . . . . . 4596 1 145 . 1 1 23 23 VAL HG12 H 1 0.99 . . 2 . . . . . . . . 4596 1 146 . 1 1 23 23 VAL HG13 H 1 0.99 . . 2 . . . . . . . . 4596 1 147 . 1 1 23 23 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4596 1 148 . 1 1 23 23 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4596 1 149 . 1 1 23 23 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4596 1 150 . 1 1 24 24 ILE H H 1 7.64 . . 1 . . . . . . . . 4596 1 151 . 1 1 24 24 ILE HA H 1 4.04 . . 1 . . . . . . . . 4596 1 152 . 1 1 24 24 ILE HB H 1 1.83 . . 1 . . . . . . . . 4596 1 153 . 1 1 24 24 ILE HG12 H 1 1.42 . . 2 . . . . . . . . 4596 1 154 . 1 1 24 24 ILE HG13 H 1 1.17 . . 2 . . . . . . . . 4596 1 155 . 1 1 24 24 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 4596 1 156 . 1 1 24 24 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 4596 1 157 . 1 1 24 24 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 4596 1 158 . 1 1 24 24 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4596 1 159 . 1 1 24 24 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4596 1 160 . 1 1 24 24 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4596 1 161 . 1 1 25 25 LYS H H 1 7.79 . . 1 . . . . . . . . 4596 1 162 . 1 1 25 25 LYS HA H 1 4.32 . . 1 . . . . . . . . 4596 1 163 . 1 1 25 25 LYS HB2 H 1 1.87 . . 4 . . . . . . . . 4596 1 164 . 1 1 25 25 LYS HB3 H 1 1.82 . . 4 . . . . . . . . 4596 1 165 . 1 1 25 25 LYS HG2 H 1 1.42 . . 4 . . . . . . . . 4596 1 166 . 1 1 26 26 ALA H H 1 7.82 . . 1 . . . . . . . . 4596 1 167 . 1 1 26 26 ALA HA H 1 4.33 . . 1 . . . . . . . . 4596 1 168 . 1 1 26 26 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4596 1 169 . 1 1 26 26 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4596 1 170 . 1 1 26 26 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4596 1 stop_ save_