data_36258 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36258 _Entry.Title ; Structure of Glargine insulin in 20% acetic acid-d4 (pH 1.9) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-28 _Entry.Accession_date 2019-05-28 _Entry.Last_release_date 2020-05-28 _Entry.Original_release_date 2020-05-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36258 stop_ 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 B. Ratha B. N. . . 36258 2 R. Kar R. K. . . 36258 3 A. Bhunia A. . . . 36258 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 36258 diabetes . 36258 insulin . 36258 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36258 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 333 36258 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 . . 2020-07-15 . original BMRB . 36258 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6K59 . 36258 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36258 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31958230 _Citation.DOI 10.1021/acs.jpcb.9b10349 _Citation.Full_citation . _Citation.Title ; Molecular Details of a Salt Bridge and Its Role in Insulin Fibrillation by NMR and Raman Spectroscopic Analysis. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 124 _Citation.Journal_issue 7 _Citation.Journal_ASTM JPCBFK _Citation.Journal_ISSN 1089-5647 _Citation.Journal_CSD 1278 _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 1125 _Citation.Page_last 1136 _Citation.Year 2020 _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 B. Ratha B. N. . . 36258 1 2 R. Kar R. K. . . 36258 1 3 Z. Bednarikova Z. . . . 36258 1 4 Z. Gazova Z. . . . 36258 1 5 S. Kotler S. A. . . 36258 1 6 S. Raha S. . . . 36258 1 7 S. De S. . . . 36258 1 8 N. Maiti N. C. . . 36258 1 9 A. Bhunia A. . . . 36258 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36258 _Assembly.ID 1 _Assembly.Name 'Glargine Insulin Chain-A, Glargine insulin Chain-B' _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 entity_1 1 $entity_1 A A yes . . . . . . 36258 1 2 entity_2 2 $entity_2 B B yes . . . . . . 36258 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_asym_ID_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_asym_ID_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 1 CYS 6 6 SG . 1 entity_1 1 CYS 11 11 SG . . . 6 CYS . . . . 11 CYS . 36258 1 2 disulfide single . 1 entity_1 1 CYS 7 7 SG . 2 entity_2 2 CYS 7 7 SG . . . 7 CYS . . . . 7 CYS . 36258 1 3 disulfide single . 1 entity_1 1 CYS 20 20 SG . 2 entity_2 2 CYS 19 19 SG . . . 20 CYS . . . . 19 CYS . 36258 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 6 6 HG . 6 . . 36258 1 2 . 1 1 CYS 7 7 HG . 7 . . 36258 1 3 . 1 1 CYS 11 11 HG . 11 . . 36258 1 4 . 1 1 CYS 20 20 HG . 20 . . 36258 1 5 . 2 2 CYS 7 7 HG . 7 . . 36258 1 6 . 2 2 CYS 19 19 HG . 19 . . 36258 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36258 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIVEQCCTSICSLYQLENYC G ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2326.647 _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 GLY . 36258 1 2 2 ILE . 36258 1 3 3 VAL . 36258 1 4 4 GLU . 36258 1 5 5 GLN . 36258 1 6 6 CYS . 36258 1 7 7 CYS . 36258 1 8 8 THR . 36258 1 9 9 SER . 36258 1 10 10 ILE . 36258 1 11 11 CYS . 36258 1 12 12 SER . 36258 1 13 13 LEU . 36258 1 14 14 TYR . 36258 1 15 15 GLN . 36258 1 16 16 LEU . 36258 1 17 17 GLU . 36258 1 18 18 ASN . 36258 1 19 19 TYR . 36258 1 20 20 CYS . 36258 1 21 21 GLY . 36258 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 36258 1 . ILE 2 2 36258 1 . VAL 3 3 36258 1 . GLU 4 4 36258 1 . GLN 5 5 36258 1 . CYS 6 6 36258 1 . CYS 7 7 36258 1 . THR 8 8 36258 1 . SER 9 9 36258 1 . ILE 10 10 36258 1 . CYS 11 11 36258 1 . SER 12 12 36258 1 . LEU 13 13 36258 1 . TYR 14 14 36258 1 . GLN 15 15 36258 1 . LEU 16 16 36258 1 . GLU 17 17 36258 1 . ASN 18 18 36258 1 . TYR 19 19 36258 1 . CYS 20 20 36258 1 . GLY 21 21 36258 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36258 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKTRR ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3748.340 _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 PHE . 36258 2 2 2 VAL . 36258 2 3 3 ASN . 36258 2 4 4 GLN . 36258 2 5 5 HIS . 36258 2 6 6 LEU . 36258 2 7 7 CYS . 36258 2 8 8 GLY . 36258 2 9 9 SER . 36258 2 10 10 HIS . 36258 2 11 11 LEU . 36258 2 12 12 VAL . 36258 2 13 13 GLU . 36258 2 14 14 ALA . 36258 2 15 15 LEU . 36258 2 16 16 TYR . 36258 2 17 17 LEU . 36258 2 18 18 VAL . 36258 2 19 19 CYS . 36258 2 20 20 GLY . 36258 2 21 21 GLU . 36258 2 22 22 ARG . 36258 2 23 23 GLY . 36258 2 24 24 PHE . 36258 2 25 25 PHE . 36258 2 26 26 TYR . 36258 2 27 27 THR . 36258 2 28 28 PRO . 36258 2 29 29 LYS . 36258 2 30 30 THR . 36258 2 31 31 ARG . 36258 2 32 32 ARG . 36258 2 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 . PHE 1 1 36258 2 . VAL 2 2 36258 2 . ASN 3 3 36258 2 . GLN 4 4 36258 2 . HIS 5 5 36258 2 . LEU 6 6 36258 2 . CYS 7 7 36258 2 . GLY 8 8 36258 2 . SER 9 9 36258 2 . HIS 10 10 36258 2 . LEU 11 11 36258 2 . VAL 12 12 36258 2 . GLU 13 13 36258 2 . ALA 14 14 36258 2 . LEU 15 15 36258 2 . TYR 16 16 36258 2 . LEU 17 17 36258 2 . VAL 18 18 36258 2 . CYS 19 19 36258 2 . GLY 20 20 36258 2 . GLU 21 21 36258 2 . ARG 22 22 36258 2 . GLY 23 23 36258 2 . PHE 24 24 36258 2 . PHE 25 25 36258 2 . TYR 26 26 36258 2 . THR 27 27 36258 2 . PRO 28 28 36258 2 . LYS 29 29 36258 2 . THR 30 30 36258 2 . ARG 31 31 36258 2 . ARG 32 32 36258 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36258 _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 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 36258 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 36258 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 36258 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36258 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36258 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36258 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 uM UNLABELLED PEPTIDE CHAIN A, 350 uM UNLABELLED PEPTIDE CHAIN B, 20% acetic acid/d4' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% acetic acid/d4' _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 'PEPTIDE CHAIN A' 'natural abundance' 1 $assembly 1 $entity_1 . protein 350 . . uM . . . . 36258 1 2 'PEPTIDE CHAIN B' 'natural abundance' 1 $assembly 2 $entity_2 . protein 350 . . uM . . . . 36258 1 3 'acetic acid-d4' [U-2H] . . . . . buffer 20 . . % . . . . 36258 1 4 H2O 'natural abundance' . . . . . solvent 80 . . % . . . . 36258 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 36258 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 36258 1 pH 1.9 . pD 36258 1 pressure 1 . atm 36258 1 temperature 298 . K 36258 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36258 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36258 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 36258 1 . 'structure calculation' 36258 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36258 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36258 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 36258 2 . 'peak picking' 36258 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36258 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36258 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 36258 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36258 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'IIT KGP' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36258 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker 'AVANCE III' . 600 . . . 36258 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 36258 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36258 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36258 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36258 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Residual methyl group peak of acetic acid/d4' 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 acetate 'methyl carbons' . . . . ppm 2.03 internal direct 1.0 . . . . . 36258 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36258 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36258 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36258 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.04 0 . 2 . . . 1 A 1 GLY HA2 . 36258 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.04 0 . 2 . . . 1 A 1 GLY HA3 . 36258 1 3 . 1 . 1 2 2 ILE H H 1 8.526 0.048 . 1 . . . 1 A 2 ILE H . 36258 1 4 . 1 . 1 2 2 ILE HA H 1 3.98 0 . 1 . . . 1 A 2 ILE HA . 36258 1 5 . 1 . 1 2 2 ILE HB H 1 1.181 0.028 . 1 . . . 1 A 2 ILE HB . 36258 1 6 . 1 . 1 2 2 ILE HG12 H 1 0.77 0.014 . 1 . . . 1 A 2 ILE HG12 . 36258 1 7 . 1 . 1 2 2 ILE HG13 H 1 0.77 0.014 . 1 . . . 1 A 2 ILE HG13 . 36258 1 8 . 1 . 1 2 2 ILE HG21 H 1 0.78 0.014 . 1 . . . 1 A 2 ILE HG21 . 36258 1 9 . 1 . 1 2 2 ILE HG22 H 1 0.78 0.014 . 1 . . . 1 A 2 ILE HG22 . 36258 1 10 . 1 . 1 2 2 ILE HG23 H 1 0.78 0.014 . 1 . . . 1 A 2 ILE HG23 . 36258 1 11 . 1 . 1 2 2 ILE HD11 H 1 0.62 0.008 . 1 . . . 1 A 2 ILE HD11 . 36258 1 12 . 1 . 1 2 2 ILE HD12 H 1 0.62 0.008 . 1 . . . 1 A 2 ILE HD12 . 36258 1 13 . 1 . 1 2 2 ILE HD13 H 1 0.62 0.008 . 1 . . . 1 A 2 ILE HD13 . 36258 1 14 . 1 . 1 3 3 VAL H H 1 8.125 0.042 . 1 . . . 1 A 3 VAL H . 36258 1 15 . 1 . 1 3 3 VAL HA H 1 3.65 0 . 1 . . . 1 A 3 VAL HA . 36258 1 16 . 1 . 1 3 3 VAL HB H 1 1.917 0 . 1 . . . 1 A 3 VAL HB . 36258 1 17 . 1 . 1 3 3 VAL HG11 H 1 0.895 0.026 . 2 . . . 1 A 3 VAL HG11 . 36258 1 18 . 1 . 1 3 3 VAL HG12 H 1 0.895 0.026 . 2 . . . 1 A 3 VAL HG12 . 36258 1 19 . 1 . 1 3 3 VAL HG13 H 1 0.895 0.026 . 2 . . . 1 A 3 VAL HG13 . 36258 1 20 . 1 . 1 3 3 VAL HG21 H 1 0.919 0 . 2 . . . 1 A 3 VAL HG21 . 36258 1 21 . 1 . 1 3 3 VAL HG22 H 1 0.919 0 . 2 . . . 1 A 3 VAL HG22 . 36258 1 22 . 1 . 1 3 3 VAL HG23 H 1 0.919 0 . 2 . . . 1 A 3 VAL HG23 . 36258 1 23 . 1 . 1 4 4 GLU H H 1 8.139 0.02 . 1 . . . 1 A 4 GLU H . 36258 1 24 . 1 . 1 4 4 GLU HA H 1 4.103 0 . 1 . . . 1 A 4 GLU HA . 36258 1 25 . 1 . 1 4 4 GLU HB2 H 1 2.093 0 . 1 . . . 1 A 4 GLU HB2 . 36258 1 26 . 1 . 1 4 4 GLU HB3 H 1 2.093 0 . 1 . . . 1 A 4 GLU HB3 . 36258 1 27 . 1 . 1 4 4 GLU HG2 H 1 2.482 0 . 2 . . . 1 A 4 GLU HG2 . 36258 1 28 . 1 . 1 4 4 GLU HG3 H 1 2.482 0 . 2 . . . 1 A 4 GLU HG3 . 36258 1 29 . 1 . 1 5 5 GLN H H 1 8.322 0.023 . 1 . . . 1 A 5 GLN H . 36258 1 30 . 1 . 1 5 5 GLN HA H 1 4.063 0 . 1 . . . 1 A 5 GLN HA . 36258 1 31 . 1 . 1 5 5 GLN HB2 H 1 2.106 0 . 2 . . . 1 A 5 GLN HB2 . 36258 1 32 . 1 . 1 5 5 GLN HB3 H 1 2.106 0 . 2 . . . 1 A 5 GLN HB3 . 36258 1 33 . 1 . 1 5 5 GLN HG2 H 1 2.399 0 . 2 . . . 1 A 5 GLN HG2 . 36258 1 34 . 1 . 1 5 5 GLN HG3 H 1 2.399 0 . 2 . . . 1 A 5 GLN HG3 . 36258 1 35 . 1 . 1 6 6 CYS H H 1 8.323 0.001 . 1 . . . 1 A 6 CYS H . 36258 1 36 . 1 . 1 6 6 CYS HA H 1 4.928 0.034 . 1 . . . 1 A 6 CYS HA . 36258 1 37 . 1 . 1 6 6 CYS HB2 H 1 2.868 0.01 . 2 . . . 1 A 6 CYS HB2 . 36258 1 38 . 1 . 1 6 6 CYS HB3 H 1 2.868 0.01 . 2 . . . 1 A 6 CYS HB3 . 36258 1 39 . 1 . 1 7 7 CYS H H 1 8.247 0.034 . 1 . . . 1 A 7 CYS H . 36258 1 40 . 1 . 1 7 7 CYS HA H 1 4.884 0.03 . 1 . . . 1 A 7 CYS HA . 36258 1 41 . 1 . 1 7 7 CYS HB2 H 1 2.86 0.023 . 1 . . . 1 A 7 CYS HB2 . 36258 1 42 . 1 . 1 7 7 CYS HB3 H 1 3.308 0.023 . 1 . . . 1 A 7 CYS HB3 . 36258 1 43 . 1 . 1 8 8 THR H H 1 8.247 0 . 1 . . . 1 A 8 THR H . 36258 1 44 . 1 . 1 8 8 THR HA H 1 4.384 0.021 . 1 . . . 1 A 8 THR HA . 36258 1 45 . 1 . 1 8 8 THR HB H 1 4.052 0 . 1 . . . 1 A 8 THR HB . 36258 1 46 . 1 . 1 8 8 THR HG21 H 1 1.239 0 . 1 . . . 1 A 8 THR HG21 . 36258 1 47 . 1 . 1 8 8 THR HG22 H 1 1.239 0 . 1 . . . 1 A 8 THR HG22 . 36258 1 48 . 1 . 1 8 8 THR HG23 H 1 1.239 0 . 1 . . . 1 A 8 THR HG23 . 36258 1 49 . 1 . 1 9 9 SER H H 1 7.838 0.048 . 1 . . . 1 A 9 SER H . 36258 1 50 . 1 . 1 9 9 SER HA H 1 4.775 0.03 . 1 . . . 1 A 9 SER HA . 36258 1 51 . 1 . 1 9 9 SER HB2 H 1 3.878 0 . 2 . . . 1 A 9 SER HB2 . 36258 1 52 . 1 . 1 9 9 SER HB3 H 1 3.878 0 . 2 . . . 1 A 9 SER HB3 . 36258 1 53 . 1 . 1 10 10 ILE H H 1 7.833 0 . 1 . . . 1 A 10 ILE H . 36258 1 54 . 1 . 1 10 10 ILE HA H 1 4.355 0 . 1 . . . 1 A 10 ILE HA . 36258 1 55 . 1 . 1 10 10 ILE HB H 1 1.55 0 . 1 . . . 1 A 10 ILE HB . 36258 1 56 . 1 . 1 10 10 ILE HG12 H 1 1.066 0 . 1 . . . 1 A 10 ILE HG12 . 36258 1 57 . 1 . 1 10 10 ILE HG13 H 1 1.066 0 . 1 . . . 1 A 10 ILE HG13 . 36258 1 58 . 1 . 1 10 10 ILE HG21 H 1 0.419 0.047 . 1 . . . 1 A 10 ILE HG21 . 36258 1 59 . 1 . 1 10 10 ILE HG22 H 1 0.419 0.047 . 1 . . . 1 A 10 ILE HG22 . 36258 1 60 . 1 . 1 10 10 ILE HG23 H 1 0.419 0.047 . 1 . . . 1 A 10 ILE HG23 . 36258 1 61 . 1 . 1 10 10 ILE HD11 H 1 0.629 0 . 1 . . . 1 A 10 ILE HD11 . 36258 1 62 . 1 . 1 10 10 ILE HD12 H 1 0.629 0 . 1 . . . 1 A 10 ILE HD12 . 36258 1 63 . 1 . 1 10 10 ILE HD13 H 1 0.629 0 . 1 . . . 1 A 10 ILE HD13 . 36258 1 64 . 1 . 1 11 11 CYS H H 1 9.725 0.014 . 1 . . . 1 A 11 CYS H . 36258 1 65 . 1 . 1 11 11 CYS HA H 1 4.928 0.017 . 1 . . . 1 A 11 CYS HA . 36258 1 66 . 1 . 1 11 11 CYS HB2 H 1 3.198 0.03 . 2 . . . 1 A 11 CYS HB2 . 36258 1 67 . 1 . 1 11 11 CYS HB3 H 1 3.198 0.03 . 2 . . . 1 A 11 CYS HB3 . 36258 1 68 . 1 . 1 12 12 SER H H 1 8.757 0.022 . 1 . . . 1 A 12 SER H . 36258 1 69 . 1 . 1 12 12 SER HA H 1 4.587 0.005 . 1 . . . 1 A 12 SER HA . 36258 1 70 . 1 . 1 12 12 SER HB2 H 1 4.304 0 . 1 . . . 1 A 12 SER HB2 . 36258 1 71 . 1 . 1 12 12 SER HB3 H 1 3.995 0.001 . 1 . . . 1 A 12 SER HB3 . 36258 1 72 . 1 . 1 13 13 LEU H H 1 8.632 0 . 1 . . . 1 A 13 LEU H . 36258 1 73 . 1 . 1 13 13 LEU HA H 1 3.841 0.01 . 1 . . . 1 A 13 LEU HA . 36258 1 74 . 1 . 1 13 13 LEU HB2 H 1 1.347 0 . 1 . . . 1 A 13 LEU HB2 . 36258 1 75 . 1 . 1 13 13 LEU HB3 H 1 1.347 0 . 1 . . . 1 A 13 LEU HB3 . 36258 1 76 . 1 . 1 13 13 LEU HG H 1 1.317 0.02 . 1 . . . 1 A 13 LEU HG . 36258 1 77 . 1 . 1 13 13 LEU HD11 H 1 0.786 0.02 . 2 . . . 1 A 13 LEU HD11 . 36258 1 78 . 1 . 1 13 13 LEU HD12 H 1 0.786 0.02 . 2 . . . 1 A 13 LEU HD12 . 36258 1 79 . 1 . 1 13 13 LEU HD13 H 1 0.786 0.02 . 2 . . . 1 A 13 LEU HD13 . 36258 1 80 . 1 . 1 13 13 LEU HD21 H 1 0.729 0.02 . 2 . . . 1 A 13 LEU HD21 . 36258 1 81 . 1 . 1 13 13 LEU HD22 H 1 0.729 0.02 . 2 . . . 1 A 13 LEU HD22 . 36258 1 82 . 1 . 1 13 13 LEU HD23 H 1 0.729 0.02 . 2 . . . 1 A 13 LEU HD23 . 36258 1 83 . 1 . 1 14 14 TYR H H 1 7.499 0.025 . 1 . . . 1 A 14 TYR H . 36258 1 84 . 1 . 1 14 14 TYR HA H 1 4.146 0.002 . 1 . . . 1 A 14 TYR HA . 36258 1 85 . 1 . 1 14 14 TYR HB2 H 1 2.981 0 . 1 . . . 1 A 14 TYR HB2 . 36258 1 86 . 1 . 1 14 14 TYR HB3 H 1 2.9 0.002 . 1 . . . 1 A 14 TYR HB3 . 36258 1 87 . 1 . 1 14 14 TYR HD1 H 1 7.032 0.002 . 1 . . . 1 A 14 TYR HD1 . 36258 1 88 . 1 . 1 14 14 TYR HD2 H 1 7.032 0.002 . 1 . . . 1 A 14 TYR HD2 . 36258 1 89 . 1 . 1 14 14 TYR HE1 H 1 6.816 0.002 . 1 . . . 1 A 14 TYR HE1 . 36258 1 90 . 1 . 1 14 14 TYR HE2 H 1 6.816 0.002 . 1 . . . 1 A 14 TYR HE2 . 36258 1 91 . 1 . 1 15 15 GLN H H 1 7.562 0.042 . 1 . . . 1 A 15 GLN H . 36258 1 92 . 1 . 1 15 15 GLN HA H 1 3.985 0.005 . 1 . . . 1 A 15 GLN HA . 36258 1 93 . 1 . 1 15 15 GLN HB2 H 1 2.025 0.007 . 2 . . . 1 A 15 GLN HB2 . 36258 1 94 . 1 . 1 15 15 GLN HB3 H 1 2.025 0.007 . 2 . . . 1 A 15 GLN HB3 . 36258 1 95 . 1 . 1 15 15 GLN HG2 H 1 2.388 0.006 . 2 . . . 1 A 15 GLN HG2 . 36258 1 96 . 1 . 1 15 15 GLN HG3 H 1 2.388 0.006 . 2 . . . 1 A 15 GLN HG3 . 36258 1 97 . 1 . 1 16 16 LEU H H 1 8.115 0.004 . 1 . . . 1 A 16 LEU H . 36258 1 98 . 1 . 1 16 16 LEU HA H 1 4.187 0.024 . 1 . . . 1 A 16 LEU HA . 36258 1 99 . 1 . 1 16 16 LEU HB2 H 1 1.739 0.007 . 2 . . . 1 A 16 LEU HB2 . 36258 1 100 . 1 . 1 16 16 LEU HB3 H 1 1.739 0.007 . 2 . . . 1 A 16 LEU HB3 . 36258 1 101 . 1 . 1 16 16 LEU HG H 1 1.592 0.004 . 1 . . . 1 A 16 LEU HG . 36258 1 102 . 1 . 1 16 16 LEU HD11 H 1 0.998 0.055 . 2 . . . 1 A 16 LEU HD11 . 36258 1 103 . 1 . 1 16 16 LEU HD12 H 1 0.998 0.055 . 2 . . . 1 A 16 LEU HD12 . 36258 1 104 . 1 . 1 16 16 LEU HD13 H 1 0.998 0.055 . 2 . . . 1 A 16 LEU HD13 . 36258 1 105 . 1 . 1 17 17 GLU H H 1 8.081 0.024 . 1 . . . 1 A 17 GLU H . 36258 1 106 . 1 . 1 17 17 GLU HA H 1 4.24 0 . 1 . . . 1 A 17 GLU HA . 36258 1 107 . 1 . 1 17 17 GLU HB2 H 1 2.105 0.001 . 2 . . . 1 A 17 GLU HB2 . 36258 1 108 . 1 . 1 17 17 GLU HB3 H 1 2.105 0.001 . 2 . . . 1 A 17 GLU HB3 . 36258 1 109 . 1 . 1 17 17 GLU HG2 H 1 2.576 0 . 1 . . . 1 A 17 GLU HG2 . 36258 1 110 . 1 . 1 17 17 GLU HG3 H 1 2.323 0.001 . 1 . . . 1 A 17 GLU HG3 . 36258 1 111 . 1 . 1 18 18 ASN H H 1 7.436 0.055 . 1 . . . 1 A 18 ASN H . 36258 1 112 . 1 . 1 18 18 ASN HA H 1 4.479 0.012 . 1 . . . 1 A 18 ASN HA . 36258 1 113 . 1 . 1 18 18 ASN HB2 H 1 2.532 0 . 2 . . . 1 A 18 ASN HB2 . 36258 1 114 . 1 . 1 18 18 ASN HB3 H 1 2.625 0 . 2 . . . 1 A 18 ASN HB3 . 36258 1 115 . 1 . 1 18 18 ASN HD21 H 1 7.16 0.012 . 2 . . . 1 A 18 ASN HD21 . 36258 1 116 . 1 . 1 18 18 ASN HD22 H 1 6.531 0.001 . 2 . . . 1 A 18 ASN HD22 . 36258 1 117 . 1 . 1 19 19 TYR H H 1 7.96 0.051 . 1 . . . 1 A 19 TYR H . 36258 1 118 . 1 . 1 19 19 TYR HA H 1 4.459 0.016 . 1 . . . 1 A 19 TYR HA . 36258 1 119 . 1 . 1 19 19 TYR HB2 H 1 3.343 0.016 . 2 . . . 1 A 19 TYR HB2 . 36258 1 120 . 1 . 1 19 19 TYR HB3 H 1 2.988 0.002 . 2 . . . 1 A 19 TYR HB3 . 36258 1 121 . 1 . 1 19 19 TYR HD1 H 1 7.349 0.012 . 1 . . . 1 A 19 TYR HD1 . 36258 1 122 . 1 . 1 19 19 TYR HD2 H 1 7.349 0.012 . 1 . . . 1 A 19 TYR HD2 . 36258 1 123 . 1 . 1 19 19 TYR HE1 H 1 6.745 0.001 . 1 . . . 1 A 19 TYR HE1 . 36258 1 124 . 1 . 1 19 19 TYR HE2 H 1 6.745 0.001 . 1 . . . 1 A 19 TYR HE2 . 36258 1 125 . 1 . 1 20 20 CYS H H 1 7.443 0.007 . 1 . . . 1 A 20 CYS H . 36258 1 126 . 1 . 1 20 20 CYS HA H 1 4.994 0.005 . 1 . . . 1 A 20 CYS HA . 36258 1 127 . 1 . 1 20 20 CYS HB2 H 1 2.861 0 . 2 . . . 1 A 20 CYS HB2 . 36258 1 128 . 1 . 1 20 20 CYS HB3 H 1 3.178 0 . 2 . . . 1 A 20 CYS HB3 . 36258 1 129 . 2 . 2 1 1 PHE HB2 H 1 3.157 0 . 1 . . . 2 B 1 PHE HB2 . 36258 1 130 . 2 . 2 1 1 PHE HB3 H 1 3.157 0 . 1 . . . 2 B 1 PHE HB3 . 36258 1 131 . 2 . 2 2 2 VAL H H 1 8.259 0.031 . 1 . . . 2 B 2 VAL H . 36258 1 132 . 2 . 2 2 2 VAL HA H 1 4.219 0.006 . 1 . . . 2 B 2 VAL HA . 36258 1 133 . 2 . 2 2 2 VAL HB H 1 1.867 0.015 . 1 . . . 2 B 2 VAL HB . 36258 1 134 . 2 . 2 2 2 VAL HG11 H 1 0.865 0.015 . 2 . . . 2 B 2 VAL HG11 . 36258 1 135 . 2 . 2 2 2 VAL HG12 H 1 0.865 0.015 . 2 . . . 2 B 2 VAL HG12 . 36258 1 136 . 2 . 2 2 2 VAL HG13 H 1 0.865 0.015 . 2 . . . 2 B 2 VAL HG13 . 36258 1 137 . 2 . 2 2 2 VAL HG21 H 1 0.859 0.015 . 2 . . . 2 B 2 VAL HG21 . 36258 1 138 . 2 . 2 2 2 VAL HG22 H 1 0.859 0.015 . 2 . . . 2 B 2 VAL HG22 . 36258 1 139 . 2 . 2 2 2 VAL HG23 H 1 0.859 0.015 . 2 . . . 2 B 2 VAL HG23 . 36258 1 140 . 2 . 2 3 3 ASN H H 1 8.493 0.002 . 1 . . . 2 B 3 ASN H . 36258 1 141 . 2 . 2 3 3 ASN HA H 1 4.714 0.001 . 1 . . . 2 B 3 ASN HA . 36258 1 142 . 2 . 2 3 3 ASN HB2 H 1 2.708 0.001 . 1 . . . 2 B 3 ASN HB2 . 36258 1 143 . 2 . 2 3 3 ASN HB3 H 1 2.708 0.001 . 1 . . . 2 B 3 ASN HB3 . 36258 1 144 . 2 . 2 4 4 GLN H H 1 8.493 0.005 . 1 . . . 2 B 4 GLN H . 36258 1 145 . 2 . 2 4 4 GLN HA H 1 4.714 0.017 . 1 . . . 2 B 4 GLN HA . 36258 1 146 . 2 . 2 4 4 GLN HB2 H 1 2.094 0.004 . 1 . . . 2 B 4 GLN HB2 . 36258 1 147 . 2 . 2 4 4 GLN HB3 H 1 1.908 0 . 1 . . . 2 B 4 GLN HB3 . 36258 1 148 . 2 . 2 4 4 GLN HG2 H 1 2.248 0.001 . 2 . . . 2 B 4 GLN HG2 . 36258 1 149 . 2 . 2 4 4 GLN HG3 H 1 2.248 0.001 . 2 . . . 2 B 4 GLN HG3 . 36258 1 150 . 2 . 2 5 5 HIS H H 1 8.654 0.024 . 1 . . . 2 B 5 HIS H . 36258 1 151 . 2 . 2 5 5 HIS HA H 1 4.493 0.04 . 1 . . . 2 B 5 HIS HA . 36258 1 152 . 2 . 2 5 5 HIS HB2 H 1 3.552 0.005 . 2 . . . 2 B 5 HIS HB2 . 36258 1 153 . 2 . 2 5 5 HIS HB3 H 1 3.251 0.002 . 2 . . . 2 B 5 HIS HB3 . 36258 1 154 . 2 . 2 5 5 HIS HD2 H 1 7.371 0.021 . 1 . . . 2 B 5 HIS HD2 . 36258 1 155 . 2 . 2 5 5 HIS HE1 H 1 8.992 0.002 . 1 . . . 2 B 5 HIS HE1 . 36258 1 156 . 2 . 2 6 6 LEU H H 1 9.001 0.029 . 1 . . . 2 B 6 LEU H . 36258 1 157 . 2 . 2 6 6 LEU HA H 1 4.422 0.015 . 1 . . . 2 B 6 LEU HA . 36258 1 158 . 2 . 2 6 6 LEU HB2 H 1 1.766 0 . 1 . . . 2 B 6 LEU HB2 . 36258 1 159 . 2 . 2 6 6 LEU HB3 H 1 1.766 0 . 1 . . . 2 B 6 LEU HB3 . 36258 1 160 . 2 . 2 6 6 LEU HG H 1 1.605 0 . 1 . . . 2 B 6 LEU HG . 36258 1 161 . 2 . 2 6 6 LEU HD11 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD11 . 36258 1 162 . 2 . 2 6 6 LEU HD12 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD12 . 36258 1 163 . 2 . 2 6 6 LEU HD13 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD13 . 36258 1 164 . 2 . 2 6 6 LEU HD21 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD21 . 36258 1 165 . 2 . 2 6 6 LEU HD22 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD22 . 36258 1 166 . 2 . 2 6 6 LEU HD23 H 1 0.728 0.001 . 2 . . . 2 B 6 LEU HD23 . 36258 1 167 . 2 . 2 7 7 CYS H H 1 8.355 0.036 . 1 . . . 2 B 7 CYS H . 36258 1 168 . 2 . 2 7 7 CYS HA H 1 4.99 0.044 . 1 . . . 2 B 7 CYS HA . 36258 1 169 . 2 . 2 7 7 CYS HB2 H 1 3.224 0 . 2 . . . 2 B 7 CYS HB2 . 36258 1 170 . 2 . 2 7 7 CYS HB3 H 1 2.952 0 . 2 . . . 2 B 7 CYS HB3 . 36258 1 171 . 2 . 2 8 8 GLY H H 1 9.288 0.105 . 1 . . . 2 B 8 GLY H . 36258 1 172 . 2 . 2 8 8 GLY HA2 H 1 3.843 0.029 . 2 . . . 2 B 8 GLY HA2 . 36258 1 173 . 2 . 2 8 8 GLY HA3 H 1 4.001 0.069 . 2 . . . 2 B 8 GLY HA3 . 36258 1 174 . 2 . 2 9 9 SER H H 1 9.111 0.027 . 1 . . . 2 B 9 SER H . 36258 1 175 . 2 . 2 9 9 SER HA H 1 4.124 0.092 . 1 . . . 2 B 9 SER HA . 36258 1 176 . 2 . 2 9 9 SER HB2 H 1 3.887 0.008 . 1 . . . 2 B 9 SER HB2 . 36258 1 177 . 2 . 2 9 9 SER HB3 H 1 4.053 0.008 . 1 . . . 2 B 9 SER HB3 . 36258 1 178 . 2 . 2 10 10 HIS H H 1 8.011 0.009 . 1 . . . 2 B 10 HIS H . 36258 1 179 . 2 . 2 10 10 HIS HA H 1 4.519 0.007 . 1 . . . 2 B 10 HIS HA . 36258 1 180 . 2 . 2 10 10 HIS HB2 H 1 3.582 0.109 . 2 . . . 2 B 10 HIS HB2 . 36258 1 181 . 2 . 2 10 10 HIS HB3 H 1 3.302 0.112 . 2 . . . 2 B 10 HIS HB3 . 36258 1 182 . 2 . 2 10 10 HIS HD2 H 1 7.457 0.001 . 1 . . . 2 B 10 HIS HD2 . 36258 1 183 . 2 . 2 10 10 HIS HE1 H 1 8.992 0.002 . 1 . . . 2 B 10 HIS HE1 . 36258 1 184 . 2 . 2 11 11 LEU H H 1 8.356 0.001 . 1 . . . 2 B 11 LEU H . 36258 1 185 . 2 . 2 11 11 LEU HA H 1 4.482 0.048 . 1 . . . 2 B 11 LEU HA . 36258 1 186 . 2 . 2 11 11 LEU HB2 H 1 1.606 0 . 1 . . . 2 B 11 LEU HB2 . 36258 1 187 . 2 . 2 11 11 LEU HB3 H 1 1.606 0 . 1 . . . 2 B 11 LEU HB3 . 36258 1 188 . 2 . 2 11 11 LEU HD11 H 1 0.855 0.01 . 2 . . . 2 B 11 LEU HD11 . 36258 1 189 . 2 . 2 11 11 LEU HD12 H 1 0.855 0.01 . 2 . . . 2 B 11 LEU HD12 . 36258 1 190 . 2 . 2 11 11 LEU HD13 H 1 0.855 0.01 . 2 . . . 2 B 11 LEU HD13 . 36258 1 191 . 2 . 2 11 11 LEU HD21 H 1 0.714 0.016 . 2 . . . 2 B 11 LEU HD21 . 36258 1 192 . 2 . 2 11 11 LEU HD22 H 1 0.714 0.016 . 2 . . . 2 B 11 LEU HD22 . 36258 1 193 . 2 . 2 11 11 LEU HD23 H 1 0.714 0.016 . 2 . . . 2 B 11 LEU HD23 . 36258 1 194 . 2 . 2 12 12 VAL H H 1 7.079 0.006 . 1 . . . 2 B 12 VAL H . 36258 1 195 . 2 . 2 12 12 VAL HA H 1 3.317 0.01 . 1 . . . 2 B 12 VAL HA . 36258 1 196 . 2 . 2 12 12 VAL HB H 1 2.059 0.01 . 1 . . . 2 B 12 VAL HB . 36258 1 197 . 2 . 2 12 12 VAL HG11 H 1 0.737 0.017 . 2 . . . 2 B 12 VAL HG11 . 36258 1 198 . 2 . 2 12 12 VAL HG12 H 1 0.737 0.017 . 2 . . . 2 B 12 VAL HG12 . 36258 1 199 . 2 . 2 12 12 VAL HG13 H 1 0.737 0.017 . 2 . . . 2 B 12 VAL HG13 . 36258 1 200 . 2 . 2 12 12 VAL HG21 H 1 0.942 0.001 . 2 . . . 2 B 12 VAL HG21 . 36258 1 201 . 2 . 2 12 12 VAL HG22 H 1 0.942 0.001 . 2 . . . 2 B 12 VAL HG22 . 36258 1 202 . 2 . 2 12 12 VAL HG23 H 1 0.942 0.001 . 2 . . . 2 B 12 VAL HG23 . 36258 1 203 . 2 . 2 13 13 GLU H H 1 7.931 0 . 1 . . . 2 B 13 GLU H . 36258 1 204 . 2 . 2 13 13 GLU HA H 1 4.098 0.005 . 1 . . . 2 B 13 GLU HA . 36258 1 205 . 2 . 2 13 13 GLU HB2 H 1 2.164 0.016 . 2 . . . 2 B 13 GLU HB2 . 36258 1 206 . 2 . 2 13 13 GLU HB3 H 1 2.164 0.016 . 2 . . . 2 B 13 GLU HB3 . 36258 1 207 . 2 . 2 13 13 GLU HG2 H 1 2.533 0.001 . 2 . . . 2 B 13 GLU HG2 . 36258 1 208 . 2 . 2 13 13 GLU HG3 H 1 2.533 0.001 . 2 . . . 2 B 13 GLU HG3 . 36258 1 209 . 2 . 2 14 14 ALA H H 1 7.739 0.003 . 1 . . . 2 B 14 ALA H . 36258 1 210 . 2 . 2 14 14 ALA HA H 1 4.079 0.005 . 1 . . . 2 B 14 ALA HA . 36258 1 211 . 2 . 2 14 14 ALA HB1 H 1 1.49 0.001 . 1 . . . 2 B 14 ALA HB1 . 36258 1 212 . 2 . 2 14 14 ALA HB2 H 1 1.49 0.001 . 1 . . . 2 B 14 ALA HB2 . 36258 1 213 . 2 . 2 14 14 ALA HB3 H 1 1.49 0.001 . 1 . . . 2 B 14 ALA HB3 . 36258 1 214 . 2 . 2 15 15 LEU H H 1 8.067 0.002 . 1 . . . 2 B 15 LEU H . 36258 1 215 . 2 . 2 15 15 LEU HA H 1 3.9 0.02 . 1 . . . 2 B 15 LEU HA . 36258 1 216 . 2 . 2 15 15 LEU HB2 H 1 1.371 0 . 1 . . . 2 B 15 LEU HB2 . 36258 1 217 . 2 . 2 15 15 LEU HB3 H 1 1.371 0 . 1 . . . 2 B 15 LEU HB3 . 36258 1 218 . 2 . 2 15 15 LEU HG H 1 1.46 0.002 . 1 . . . 2 B 15 LEU HG . 36258 1 219 . 2 . 2 15 15 LEU HD11 H 1 0.694 0.002 . 2 . . . 2 B 15 LEU HD11 . 36258 1 220 . 2 . 2 15 15 LEU HD12 H 1 0.694 0.002 . 2 . . . 2 B 15 LEU HD12 . 36258 1 221 . 2 . 2 15 15 LEU HD13 H 1 0.694 0.002 . 2 . . . 2 B 15 LEU HD13 . 36258 1 222 . 2 . 2 15 15 LEU HD21 H 1 0.953 0.002 . 2 . . . 2 B 15 LEU HD21 . 36258 1 223 . 2 . 2 15 15 LEU HD22 H 1 0.953 0.002 . 2 . . . 2 B 15 LEU HD22 . 36258 1 224 . 2 . 2 15 15 LEU HD23 H 1 0.953 0.002 . 2 . . . 2 B 15 LEU HD23 . 36258 1 225 . 2 . 2 16 16 TYR H H 1 8.08 0.006 . 1 . . . 2 B 16 TYR H . 36258 1 226 . 2 . 2 16 16 TYR HA H 1 4.226 0.053 . 1 . . . 2 B 16 TYR HA . 36258 1 227 . 2 . 2 16 16 TYR HB2 H 1 2.97 0.051 . 1 . . . 2 B 16 TYR HB2 . 36258 1 228 . 2 . 2 16 16 TYR HB3 H 1 2.889 0.032 . 1 . . . 2 B 16 TYR HB3 . 36258 1 229 . 2 . 2 17 17 LEU H H 1 7.852 0.019 . 1 . . . 2 B 17 LEU H . 36258 1 230 . 2 . 2 17 17 LEU HA H 1 4.092 0.018 . 1 . . . 2 B 17 LEU HA . 36258 1 231 . 2 . 2 17 17 LEU HB2 H 1 1.916 0 . 2 . . . 2 B 17 LEU HB2 . 36258 1 232 . 2 . 2 17 17 LEU HB3 H 1 1.657 0 . 2 . . . 2 B 17 LEU HB3 . 36258 1 233 . 2 . 2 17 17 LEU HG H 1 1.831 0 . 1 . . . 2 B 17 LEU HG . 36258 1 234 . 2 . 2 17 17 LEU HD11 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD11 . 36258 1 235 . 2 . 2 17 17 LEU HD12 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD12 . 36258 1 236 . 2 . 2 17 17 LEU HD13 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD13 . 36258 1 237 . 2 . 2 17 17 LEU HD21 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD21 . 36258 1 238 . 2 . 2 17 17 LEU HD22 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD22 . 36258 1 239 . 2 . 2 17 17 LEU HD23 H 1 0.921 0.007 . 2 . . . 2 B 17 LEU HD23 . 36258 1 240 . 2 . 2 18 18 VAL H H 1 8.532 0.008 . 1 . . . 2 B 18 VAL H . 36258 1 241 . 2 . 2 18 18 VAL HA H 1 3.852 0.002 . 1 . . . 2 B 18 VAL HA . 36258 1 242 . 2 . 2 18 18 VAL HB H 1 2.103 0 . 1 . . . 2 B 18 VAL HB . 36258 1 243 . 2 . 2 18 18 VAL HG11 H 1 1.015 0 . 2 . . . 2 B 18 VAL HG11 . 36258 1 244 . 2 . 2 18 18 VAL HG12 H 1 1.015 0 . 2 . . . 2 B 18 VAL HG12 . 36258 1 245 . 2 . 2 18 18 VAL HG13 H 1 1.015 0 . 2 . . . 2 B 18 VAL HG13 . 36258 1 246 . 2 . 2 18 18 VAL HG21 H 1 0.872 0 . 2 . . . 2 B 18 VAL HG21 . 36258 1 247 . 2 . 2 18 18 VAL HG22 H 1 0.872 0 . 2 . . . 2 B 18 VAL HG22 . 36258 1 248 . 2 . 2 18 18 VAL HG23 H 1 0.872 0 . 2 . . . 2 B 18 VAL HG23 . 36258 1 249 . 2 . 2 19 19 CYS H H 1 8.721 0 . 1 . . . 2 B 19 CYS H . 36258 1 250 . 2 . 2 19 19 CYS HA H 1 4.752 0.026 . 1 . . . 2 B 19 CYS HA . 36258 1 251 . 2 . 2 19 19 CYS HB2 H 1 2.903 0.004 . 2 . . . 2 B 19 CYS HB2 . 36258 1 252 . 2 . 2 19 19 CYS HB3 H 1 3.278 0.001 . 2 . . . 2 B 19 CYS HB3 . 36258 1 253 . 2 . 2 20 20 GLY H H 1 7.75 0 . 1 . . . 2 B 20 GLY H . 36258 1 254 . 2 . 2 20 20 GLY HA2 H 1 3.929 0 . 2 . . . 2 B 20 GLY HA2 . 36258 1 255 . 2 . 2 20 20 GLY HA3 H 1 3.929 0 . 2 . . . 2 B 20 GLY HA3 . 36258 1 256 . 2 . 2 21 21 GLU H H 1 8.443 0.001 . 1 . . . 2 B 21 GLU H . 36258 1 257 . 2 . 2 21 21 GLU HA H 1 4.231 0.003 . 1 . . . 2 B 21 GLU HA . 36258 1 258 . 2 . 2 21 21 GLU HB2 H 1 2.061 0.003 . 2 . . . 2 B 21 GLU HB2 . 36258 1 259 . 2 . 2 21 21 GLU HB3 H 1 2.123 0.003 . 2 . . . 2 B 21 GLU HB3 . 36258 1 260 . 2 . 2 21 21 GLU HG2 H 1 2.52 0.006 . 2 . . . 2 B 21 GLU HG2 . 36258 1 261 . 2 . 2 21 21 GLU HG3 H 1 2.52 0.006 . 2 . . . 2 B 21 GLU HG3 . 36258 1 262 . 2 . 2 22 22 ARG H H 1 7.943 0.044 . 1 . . . 2 B 22 ARG H . 36258 1 263 . 2 . 2 22 22 ARG HA H 1 4.19 0.002 . 1 . . . 2 B 22 ARG HA . 36258 1 264 . 2 . 2 22 22 ARG HB2 H 1 1.932 0 . 2 . . . 2 B 22 ARG HB2 . 36258 1 265 . 2 . 2 22 22 ARG HB3 H 1 1.932 0 . 2 . . . 2 B 22 ARG HB3 . 36258 1 266 . 2 . 2 22 22 ARG HG2 H 1 1.779 0.003 . 2 . . . 2 B 22 ARG HG2 . 36258 1 267 . 2 . 2 22 22 ARG HG3 H 1 1.779 0.003 . 2 . . . 2 B 22 ARG HG3 . 36258 1 268 . 2 . 2 22 22 ARG HD2 H 1 3.247 0.004 . 2 . . . 2 B 22 ARG HD2 . 36258 1 269 . 2 . 2 22 22 ARG HD3 H 1 3.247 0.004 . 2 . . . 2 B 22 ARG HD3 . 36258 1 270 . 2 . 2 22 22 ARG HE H 1 7.121 0.005 . 1 . . . 2 B 22 ARG HE . 36258 1 271 . 2 . 2 23 23 GLY H H 1 7.748 0.004 . 1 . . . 2 B 23 GLY H . 36258 1 272 . 2 . 2 23 23 GLY HA2 H 1 3.9 0.034 . 2 . . . 2 B 23 GLY HA2 . 36258 1 273 . 2 . 2 23 23 GLY HA3 H 1 3.9 0.034 . 2 . . . 2 B 23 GLY HA3 . 36258 1 274 . 2 . 2 24 24 PHE H H 1 8.246 0.002 . 1 . . . 2 B 24 PHE H . 36258 1 275 . 2 . 2 24 24 PHE HA H 1 4.249 0.017 . 1 . . . 2 B 24 PHE HA . 36258 1 276 . 2 . 2 24 24 PHE HB2 H 1 3.106 0.002 . 2 . . . 2 B 24 PHE HB2 . 36258 1 277 . 2 . 2 24 24 PHE HB3 H 1 3.106 0.002 . 2 . . . 2 B 24 PHE HB3 . 36258 1 278 . 2 . 2 24 24 PHE HD1 H 1 6.759 0.002 . 1 . . . 2 B 24 PHE HD1 . 36258 1 279 . 2 . 2 24 24 PHE HD2 H 1 6.759 0.002 . 1 . . . 2 B 24 PHE HD2 . 36258 1 280 . 2 . 2 24 24 PHE HE1 H 1 7.116 0.002 . 1 . . . 2 B 24 PHE HE1 . 36258 1 281 . 2 . 2 24 24 PHE HE2 H 1 7.116 0.002 . 1 . . . 2 B 24 PHE HE2 . 36258 1 282 . 2 . 2 25 25 PHE H H 1 8.247 0.001 . 1 . . . 2 B 25 PHE H . 36258 1 283 . 2 . 2 25 25 PHE HA H 1 4.617 0.022 . 1 . . . 2 B 25 PHE HA . 36258 1 284 . 2 . 2 25 25 PHE HB2 H 1 3.134 0 . 1 . . . 2 B 25 PHE HB2 . 36258 1 285 . 2 . 2 25 25 PHE HB3 H 1 2.973 0.012 . 1 . . . 2 B 25 PHE HB3 . 36258 1 286 . 2 . 2 25 25 PHE HD1 H 1 6.903 0 . 1 . . . 2 B 25 PHE HD1 . 36258 1 287 . 2 . 2 25 25 PHE HD2 H 1 6.903 0 . 1 . . . 2 B 25 PHE HD2 . 36258 1 288 . 2 . 2 25 25 PHE HE1 H 1 7.26 0 . 1 . . . 2 B 25 PHE HE1 . 36258 1 289 . 2 . 2 25 25 PHE HE2 H 1 7.26 0 . 1 . . . 2 B 25 PHE HE2 . 36258 1 290 . 2 . 2 25 25 PHE HZ H 1 7.173 0 . 1 . . . 2 B 25 PHE HZ . 36258 1 291 . 2 . 2 26 26 TYR H H 1 8.015 0.012 . 1 . . . 2 B 26 TYR H . 36258 1 292 . 2 . 2 26 26 TYR HA H 1 4.637 0.012 . 1 . . . 2 B 26 TYR HA . 36258 1 293 . 2 . 2 26 26 TYR HB2 H 1 2.949 0 . 1 . . . 2 B 26 TYR HB2 . 36258 1 294 . 2 . 2 26 26 TYR HB3 H 1 2.949 0 . 1 . . . 2 B 26 TYR HB3 . 36258 1 295 . 2 . 2 26 26 TYR HD1 H 1 7.174 0 . 1 . . . 2 B 26 TYR HD1 . 36258 1 296 . 2 . 2 26 26 TYR HD2 H 1 7.174 0 . 1 . . . 2 B 26 TYR HD2 . 36258 1 297 . 2 . 2 26 26 TYR HE1 H 1 6.904 0 . 1 . . . 2 B 26 TYR HE1 . 36258 1 298 . 2 . 2 26 26 TYR HE2 H 1 6.904 0 . 1 . . . 2 B 26 TYR HE2 . 36258 1 299 . 2 . 2 27 27 THR H H 1 7.842 0 . 1 . . . 2 B 27 THR H . 36258 1 300 . 2 . 2 27 27 THR HA H 1 4.614 0 . 1 . . . 2 B 27 THR HA . 36258 1 301 . 2 . 2 27 27 THR HB H 1 4.091 0 . 1 . . . 2 B 27 THR HB . 36258 1 302 . 2 . 2 27 27 THR HG21 H 1 1.196 0 . 1 . . . 2 B 27 THR HG21 . 36258 1 303 . 2 . 2 27 27 THR HG22 H 1 1.196 0 . 1 . . . 2 B 27 THR HG22 . 36258 1 304 . 2 . 2 27 27 THR HG23 H 1 1.196 0 . 1 . . . 2 B 27 THR HG23 . 36258 1 305 . 2 . 2 28 28 PRO HD2 H 1 3.651 0 . 1 . . . 2 B 28 PRO HD2 . 36258 1 306 . 2 . 2 28 28 PRO HD3 H 1 3.651 0 . 1 . . . 2 B 28 PRO HD3 . 36258 1 307 . 2 . 2 29 29 LYS H H 1 8.526 0 . 1 . . . 2 B 29 LYS H . 36258 1 308 . 2 . 2 29 29 LYS HA H 1 4.096 0 . 1 . . . 2 B 29 LYS HA . 36258 1 309 . 2 . 2 29 29 LYS HB2 H 1 1.839 0 . 2 . . . 2 B 29 LYS HB2 . 36258 1 310 . 2 . 2 29 29 LYS HB3 H 1 1.839 0 . 2 . . . 2 B 29 LYS HB3 . 36258 1 311 . 2 . 2 29 29 LYS HG2 H 1 1.467 0 . 2 . . . 2 B 29 LYS HG2 . 36258 1 312 . 2 . 2 29 29 LYS HG3 H 1 1.467 0 . 2 . . . 2 B 29 LYS HG3 . 36258 1 313 . 2 . 2 29 29 LYS HD2 H 1 1.663 0 . 2 . . . 2 B 29 LYS HD2 . 36258 1 314 . 2 . 2 29 29 LYS HD3 H 1 1.663 0 . 2 . . . 2 B 29 LYS HD3 . 36258 1 315 . 2 . 2 29 29 LYS HE2 H 1 3.123 0 . 2 . . . 2 B 29 LYS HE2 . 36258 1 316 . 2 . 2 29 29 LYS HE3 H 1 3.123 0 . 2 . . . 2 B 29 LYS HE3 . 36258 1 317 . 2 . 2 29 29 LYS HZ1 H 1 7.803 0.005 . 1 . . . 2 B 29 LYS HZ1 . 36258 1 318 . 2 . 2 29 29 LYS HZ2 H 1 7.803 0.005 . 1 . . . 2 B 29 LYS HZ2 . 36258 1 319 . 2 . 2 29 29 LYS HZ3 H 1 7.803 0.005 . 1 . . . 2 B 29 LYS HZ3 . 36258 1 320 . 2 . 2 30 30 THR H H 1 7.98 0.002 . 1 . . . 2 B 30 THR H . 36258 1 321 . 2 . 2 30 30 THR HA H 1 4.31 0 . 1 . . . 2 B 30 THR HA . 36258 1 322 . 2 . 2 30 30 THR HB H 1 4.008 0 . 1 . . . 2 B 30 THR HB . 36258 1 323 . 2 . 2 30 30 THR HG21 H 1 1.179 0.002 . 1 . . . 2 B 30 THR HG21 . 36258 1 324 . 2 . 2 30 30 THR HG22 H 1 1.179 0.002 . 1 . . . 2 B 30 THR HG22 . 36258 1 325 . 2 . 2 30 30 THR HG23 H 1 1.179 0.002 . 1 . . . 2 B 30 THR HG23 . 36258 1 326 . 2 . 2 31 31 ARG H H 1 8.251 0.044 . 1 . . . 2 B 31 ARG H . 36258 1 327 . 2 . 2 31 31 ARG HA H 1 4.181 0.002 . 1 . . . 2 B 31 ARG HA . 36258 1 328 . 2 . 2 31 31 ARG HB2 H 1 1.731 0 . 2 . . . 2 B 31 ARG HB2 . 36258 1 329 . 2 . 2 31 31 ARG HB3 H 1 1.731 0 . 2 . . . 2 B 31 ARG HB3 . 36258 1 330 . 2 . 2 31 31 ARG HG2 H 1 1.634 0.003 . 2 . . . 2 B 31 ARG HG2 . 36258 1 331 . 2 . 2 31 31 ARG HG3 H 1 1.634 0.003 . 2 . . . 2 B 31 ARG HG3 . 36258 1 332 . 2 . 2 31 31 ARG HD2 H 1 3.286 0.004 . 2 . . . 2 B 31 ARG HD2 . 36258 1 333 . 2 . 2 31 31 ARG HD3 H 1 3.286 0.004 . 2 . . . 2 B 31 ARG HD3 . 36258 1 stop_ save_