data_16314 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16314 _Entry.Title ; Three-Dimensional NMR Structure of Rat Islet Amyloid Polypeptide in DPC micelles. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-22 _Entry.Accession_date 2009-05-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Ravi P R' Nanga . . . 16314 2 Brender Jeffrey . R. . 16314 3 Jiadi Xu . . . 16314 4 Kevin Hartman . . . 16314 5 Vivekanandan Subramanian . . . 16314 6 Ayyalusamy Ramamoorthy . . . 16314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 212 16314 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 3 . . 2010-05-28 2009-05-22 update BMRB 'edit entity/assembly name' 16314 2 . . 2009-06-11 2009-05-22 update BMRB 'complete entry citation' 16314 1 . . 2009-05-29 2009-05-22 original author 'original release' 16314 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16314 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19456151 _Citation.Full_citation . _Citation.Title 'Three-Dimensional Structure and Orientation of Rat Islet Amyloid Polypeptide Protein in a Membrane Environment by Solution NMR Spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 131 _Citation.Journal_issue 23 _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 8252 _Citation.Page_last 8261 _Citation.Year 2009 _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 'Ravi P. R.' Nanga . . . 16314 1 2 Brender Jeffrey . R. . 16314 1 3 Jiadi Xu . . . 16314 1 4 Kevin Hartman . . . 16314 1 5 Vivekanandan Subramanian . . . 16314 1 6 Ayyalusamy Ramamoorthy . . . 16314 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Amylin 16314 1 IAPP 16314 1 'Islet Amyloid Polypeptide' 16314 1 'rat IAPP' 16314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16314 _Assembly.ID 1 _Assembly.Name IAPP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3926.447 _Assembly.Enzyme_commission_number . _Assembly.Details Monomer _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 IAPP 1 $entity A . yes native no no . . . 16314 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . 16314 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Associated with glucose metabolism' 16314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16314 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IAPP _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 ; KCNTATCATQRLANFLVRSS NNLGPVLPPTNVGSNTY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Rat IAPP' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3926.447 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 20046 . IAPP . . . . . 51.35 19 100.00 100.00 5.20e-03 . . . . 16314 1 2 no PDB 2KJ7 . "Three-Dimensional Nmr Structure Of Rat Islet Amyloid Polypeptide In Dpc Micelles" . . . . . 100.00 38 100.00 100.00 2.61e-16 . . . . 16314 1 3 no DBJ BAA22051 . "islet amyloid polypeptide [Mus musculus]" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 4 no EMBL CAA37003 . "islet amyloid polypeptide [Rattus norvegicus]" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 5 no GB AAA37874 . "islet amyloid polypeptide [Mus musculus]" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 6 no GB AAA40730 . "amylin precursor [Rattus norvegicus]" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 7 no GB AAA41359 . "islet amyloid polypeptide [Rattus norvegicus]" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 8 no GB AAH27527 . "Islet amyloid polypeptide [Mus musculus]" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 9 no GB EDL10633 . "islet amyloid polypeptide [Mus musculus]" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 10 no REF NP_034621 . "islet amyloid polypeptide precursor [Mus musculus]" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 11 no REF NP_036718 . "islet amyloid polypeptide precursor [Rattus norvegicus]" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 12 no REF XP_006155144 . "PREDICTED: islet amyloid polypeptide isoform X1 [Tupaia chinensis]" . . . . . 100.00 122 97.30 97.30 3.04e-15 . . . . 16314 1 13 no REF XP_006155145 . "PREDICTED: islet amyloid polypeptide isoform X2 [Tupaia chinensis]" . . . . . 100.00 92 97.30 97.30 2.39e-15 . . . . 16314 1 14 no REF XP_006237676 . "PREDICTED: islet amyloid polypeptide isoform X1 [Rattus norvegicus]" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 15 no SP P12968 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; AltName: Full=Diabetes-associated peptide; Short=DAP; Flags: Pre" . . . . . 100.00 93 100.00 100.00 2.43e-16 . . . . 16314 1 16 no SP P12969 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; AltName: Full=Diabetes-associated peptide; Short=DAP; Flags: Pre" . . . . . 100.00 93 100.00 100.00 2.98e-16 . . . . 16314 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Associated with glucose metabolism' 16314 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 . LYS . 16314 1 2 . CYS . 16314 1 3 . ASN . 16314 1 4 . THR . 16314 1 5 . ALA . 16314 1 6 . THR . 16314 1 7 . CYS . 16314 1 8 . ALA . 16314 1 9 . THR . 16314 1 10 . GLN . 16314 1 11 . ARG . 16314 1 12 . LEU . 16314 1 13 . ALA . 16314 1 14 . ASN . 16314 1 15 . PHE . 16314 1 16 . LEU . 16314 1 17 . VAL . 16314 1 18 . ARG . 16314 1 19 . SER . 16314 1 20 . SER . 16314 1 21 . ASN . 16314 1 22 . ASN . 16314 1 23 . LEU . 16314 1 24 . GLY . 16314 1 25 . PRO . 16314 1 26 . VAL . 16314 1 27 . LEU . 16314 1 28 . PRO . 16314 1 29 . PRO . 16314 1 30 . THR . 16314 1 31 . ASN . 16314 1 32 . VAL . 16314 1 33 . GLY . 16314 1 34 . SER . 16314 1 35 . ASN . 16314 1 36 . THR . 16314 1 37 . TYR . 16314 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 . LYS 1 1 16314 1 . CYS 2 2 16314 1 . ASN 3 3 16314 1 . THR 4 4 16314 1 . ALA 5 5 16314 1 . THR 6 6 16314 1 . CYS 7 7 16314 1 . ALA 8 8 16314 1 . THR 9 9 16314 1 . GLN 10 10 16314 1 . ARG 11 11 16314 1 . LEU 12 12 16314 1 . ALA 13 13 16314 1 . ASN 14 14 16314 1 . PHE 15 15 16314 1 . LEU 16 16 16314 1 . VAL 17 17 16314 1 . ARG 18 18 16314 1 . SER 19 19 16314 1 . SER 20 20 16314 1 . ASN 21 21 16314 1 . ASN 22 22 16314 1 . LEU 23 23 16314 1 . GLY 24 24 16314 1 . PRO 25 25 16314 1 . VAL 26 26 16314 1 . LEU 27 27 16314 1 . PRO 28 28 16314 1 . PRO 29 29 16314 1 . THR 30 30 16314 1 . ASN 31 31 16314 1 . VAL 32 32 16314 1 . GLY 33 33 16314 1 . SER 34 34 16314 1 . ASN 35 35 16314 1 . THR 36 36 16314 1 . TYR 37 37 16314 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 16314 _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 $entity . 10116 organism . 'Rattus norvegicus' 'Norway Rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 16314 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 16314 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16314 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16314 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16314 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16314 1 3 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 16314 1 4 D2O 99.9% . . . . . . 10 . . % . . . . 16314 1 5 DPC '98% deuterated' . . . . . . 200 . . mM . . . . 16314 1 6 entity 'natural abundance' . . 1 $entity . . 2.5 . . mM . . . . 16314 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16314 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 16314 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 16314 1 pH 7.3 . pH 16314 1 pressure 1 . atm 16314 1 temperature 303 . K 16314 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16314 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16314 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16314 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16314 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16314 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16314 2 'data analysis' 16314 2 processing 16314 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16314 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16314 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16314 3 'chemical shift calculation' 16314 3 'peak picking' 16314 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16314 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16314 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 16314 4 refinement 16314 4 'structure solution' 16314 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16314 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16314 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16314 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16314 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16314 _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 BRUKER Bruker Avance . 900 . . . 16314 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 16314 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16314 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16314 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16314 _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 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 16314 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16314 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16314 1 2 '2D 1H-1H NOESY' . . . 16314 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 3 3 ASN HA H 1 4.89 . . . . . . . 3 ASN HA . 16314 1 2 . 1 1 3 3 ASN HB2 H 1 2.77 . . . . . . . 3 ASN HB1 . 16314 1 3 . 1 1 3 3 ASN HB3 H 1 2.94 . . . . . . . 3 ASN HB2 . 16314 1 4 . 1 1 3 3 ASN HD21 H 1 6.81 . . . . . . . 3 ASN Hd2 . 16314 1 5 . 1 1 3 3 ASN HD22 H 1 7.66 . . . . . . . 3 ASN Hd2 . 16314 1 6 . 1 1 4 4 THR H H 1 7.43 . . . . . . . 4 THR H . 16314 1 7 . 1 1 4 4 THR HA H 1 4.56 . . . . . . . 4 THR HA . 16314 1 8 . 1 1 4 4 THR HG21 H 1 1.27 . . . . . . . 4 THR Hg . 16314 1 9 . 1 1 4 4 THR HG22 H 1 1.27 . . . . . . . 4 THR Hg . 16314 1 10 . 1 1 4 4 THR HG23 H 1 1.27 . . . . . . . 4 THR Hg . 16314 1 11 . 1 1 5 5 ALA H H 1 9.4 . . . . . . . 5 ALA H . 16314 1 12 . 1 1 5 5 ALA HA H 1 4.05 . . . . . . . 5 ALA HA . 16314 1 13 . 1 1 5 5 ALA HB1 H 1 1.48 . . . . . . . 5 ALA HB . 16314 1 14 . 1 1 5 5 ALA HB2 H 1 1.48 . . . . . . . 5 ALA HB . 16314 1 15 . 1 1 5 5 ALA HB3 H 1 1.48 . . . . . . . 5 ALA HB . 16314 1 16 . 1 1 6 6 THR H H 1 8.29 . . . . . . . 6 THR H . 16314 1 17 . 1 1 6 6 THR HA H 1 4.01 . . . . . . . 6 THR HA . 16314 1 18 . 1 1 6 6 THR HB H 1 4.11 . . . . . . . 6 THR HB . 16314 1 19 . 1 1 6 6 THR HG21 H 1 1.19 . . . . . . . 6 THR Hg . 16314 1 20 . 1 1 6 6 THR HG22 H 1 1.19 . . . . . . . 6 THR Hg . 16314 1 21 . 1 1 6 6 THR HG23 H 1 1.19 . . . . . . . 6 THR Hg . 16314 1 22 . 1 1 7 7 CYS H H 1 7.96 . . . . . . . 7 CYS H . 16314 1 23 . 1 1 7 7 CYS HA H 1 4.34 . . . . . . . 7 CYS HA . 16314 1 24 . 1 1 7 7 CYS HB2 H 1 3.22 . . . . . . . 7 CYS HB1 . 16314 1 25 . 1 1 7 7 CYS HB3 H 1 3.29 . . . . . . . 7 CYS HB2 . 16314 1 26 . 1 1 8 8 ALA H H 1 8.26 . . . . . . . 8 ALA H . 16314 1 27 . 1 1 8 8 ALA HA H 1 3.99 . . . . . . . 8 ALA HA . 16314 1 28 . 1 1 8 8 ALA HB1 H 1 1.45 . . . . . . . 8 ALA HB . 16314 1 29 . 1 1 8 8 ALA HB2 H 1 1.45 . . . . . . . 8 ALA HB . 16314 1 30 . 1 1 8 8 ALA HB3 H 1 1.45 . . . . . . . 8 ALA HB . 16314 1 31 . 1 1 9 9 THR H H 1 8.28 . . . . . . . 9 THR H . 16314 1 32 . 1 1 9 9 THR HA H 1 3.81 . . . . . . . 9 THR HA . 16314 1 33 . 1 1 9 9 THR HB H 1 4.21 . . . . . . . 9 THR HB . 16314 1 34 . 1 1 9 9 THR HG21 H 1 1.24 . . . . . . . 9 THR Hg . 16314 1 35 . 1 1 9 9 THR HG22 H 1 1.24 . . . . . . . 9 THR Hg . 16314 1 36 . 1 1 9 9 THR HG23 H 1 1.24 . . . . . . . 9 THR Hg . 16314 1 37 . 1 1 10 10 GLN H H 1 7.82 . . . . . . . 10 GLN H . 16314 1 38 . 1 1 10 10 GLN HG2 H 1 2.36 . . . . . . . 10 GLN Hg . 16314 1 39 . 1 1 10 10 GLN HA H 1 4.02 . . . . . . . 10 GLN HA . 16314 1 40 . 1 1 10 10 GLN HB2 H 1 2.13 . . . . . . . 10 GLN HB1 . 16314 1 41 . 1 1 10 10 GLN HB3 H 1 2.22 . . . . . . . 10 GLN HB2 . 16314 1 42 . 1 1 10 10 GLN HE21 H 1 6.80 . . . . . . . 10 GLN He1 . 16314 1 43 . 1 1 10 10 GLN HE22 H 1 7.48 . . . . . . . 10 GLN He2 . 16314 1 44 . 1 1 10 10 GLN HG3 H 1 2.50 . . . . . . . 10 GLN Hg2 . 16314 1 45 . 1 1 11 11 ARG HD2 H 1 3.17 . . . . . . . 11 ARG Hd2 . 16314 1 46 . 1 1 11 11 ARG HD3 H 1 3.24 . . . . . . . 11 ARG Hd3 . 16314 1 47 . 1 1 11 11 ARG H H 1 8.06 . . . . . . . 11 ARG H . 16314 1 48 . 1 1 11 11 ARG HA H 1 4.15 . . . . . . . 11 ARG HA . 16314 1 49 . 1 1 11 11 ARG HB2 H 1 1.89 . . . . . . . 11 ARG HB1 . 16314 1 50 . 1 1 11 11 ARG HB3 H 1 1.99 . . . . . . . 11 ARG HB2 . 16314 1 51 . 1 1 11 11 ARG HG2 H 1 1.71 . . . . . . . 11 ARG Hg . 16314 1 52 . 1 1 11 11 ARG HG3 H 1 1.71 . . . . . . . 11 ARG Hg . 16314 1 53 . 1 1 12 12 LEU H H 1 8.17 . . . . . . . 12 LEU H . 16314 1 54 . 1 1 12 12 LEU HA H 1 4.13 . . . . . . . 12 LEU HA . 16314 1 55 . 1 1 12 12 LEU HB2 H 1 1.70 . . . . . . . 12 LEU HB1 . 16314 1 56 . 1 1 12 12 LEU HB3 H 1 1.86 . . . . . . . 12 LEU HB2 . 16314 1 57 . 1 1 13 13 ALA H H 1 8.49 . . . . . . . 13 ALA H . 16314 1 58 . 1 1 13 13 ALA HA H 1 3.93 . . . . . . . 13 ALA HA . 16314 1 59 . 1 1 13 13 ALA HB1 H 1 1.5 . . . . . . . 13 ALA HB . 16314 1 60 . 1 1 13 13 ALA HB2 H 1 1.5 . . . . . . . 13 ALA HB . 16314 1 61 . 1 1 13 13 ALA HB3 H 1 1.5 . . . . . . . 13 ALA HB . 16314 1 62 . 1 1 14 14 ASN H H 1 8.17 . . . . . . . 14 ASN H . 16314 1 63 . 1 1 14 14 ASN HA H 1 4.4 . . . . . . . 14 ASN HA . 16314 1 64 . 1 1 14 14 ASN HB2 H 1 2.79 . . . . . . . 14 ASN HB1 . 16314 1 65 . 1 1 14 14 ASN HB3 H 1 2.9 . . . . . . . 14 ASN HB2 . 16314 1 66 . 1 1 14 14 ASN HD21 H 1 6.96 . . . . . . . 14 ASN Hd2 . 16314 1 67 . 1 1 14 14 ASN HD22 H 1 7.71 . . . . . . . 14 ASN Hd2 . 16314 1 68 . 1 1 15 15 PHE H H 1 7.95 . . . . . . . 15 PHE H . 16314 1 69 . 1 1 15 15 PHE HA H 1 4.31 . . . . . . . 15 PHE HA . 16314 1 70 . 1 1 15 15 PHE HB2 H 1 3.28 . . . . . . . 15 PHE HB1 . 16314 1 71 . 1 1 15 15 PHE HB3 H 1 3.33 . . . . . . . 15 PHE HB2 . 16314 1 72 . 1 1 16 16 LEU H H 1 8.31 . . . . . . . 16 LEU H . 16314 1 73 . 1 1 16 16 LEU HA H 1 3.86 . . . . . . . 16 LEU HA . 16314 1 74 . 1 1 16 16 LEU HB2 H 1 1.95 . . . . . . . 16 LEU HB1 . 16314 1 75 . 1 1 16 16 LEU HB3 H 1 2.02 . . . . . . . 16 LEU HB2 . 16314 1 76 . 1 1 16 16 LEU HD11 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 77 . 1 1 16 16 LEU HD12 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 78 . 1 1 16 16 LEU HD13 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 79 . 1 1 16 16 LEU HD21 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 80 . 1 1 16 16 LEU HD22 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 81 . 1 1 16 16 LEU HD23 H 1 0.88 . . . . . . . 16 LEU Hd . 16314 1 82 . 1 1 16 16 LEU HG H 1 1.44 . . . . . . . 16 LEU Hg . 16314 1 83 . 1 1 17 17 VAL H H 1 8.04 . . . . . . . 17 VAL H . 16314 1 84 . 1 1 17 17 VAL HA H 1 3.75 . . . . . . . 17 VAL HA . 16314 1 85 . 1 1 17 17 VAL HB H 1 2.16 . . . . . . . 17 VAL HB . 16314 1 86 . 1 1 17 17 VAL HG11 H 1 0.91 . . . . . . . 17 VAL Hg1 . 16314 1 87 . 1 1 17 17 VAL HG12 H 1 0.91 . . . . . . . 17 VAL Hg1 . 16314 1 88 . 1 1 17 17 VAL HG13 H 1 0.91 . . . . . . . 17 VAL Hg1 . 16314 1 89 . 1 1 17 17 VAL HG21 H 1 1.03 . . . . . . . 17 VAL Hg2 . 16314 1 90 . 1 1 17 17 VAL HG22 H 1 1.03 . . . . . . . 17 VAL Hg2 . 16314 1 91 . 1 1 17 17 VAL HG23 H 1 1.03 . . . . . . . 17 VAL Hg2 . 16314 1 92 . 1 1 18 18 ARG H H 1 7.99 . . . . . . . 18 ARG H . 16314 1 93 . 1 1 18 18 ARG HA H 1 4.16 . . . . . . . 18 ARG HA . 16314 1 94 . 1 1 18 18 ARG HB2 H 1 1.83 . . . . . . . 18 ARG HB . 16314 1 95 . 1 1 18 18 ARG HB3 H 1 1.83 . . . . . . . 18 ARG HB . 16314 1 96 . 1 1 18 18 ARG HG2 H 1 1.62 . . . . . . . 18 ARG Hg . 16314 1 97 . 1 1 18 18 ARG HD2 H 1 3.16 . . . . . . . 18 ARG Hd . 16314 1 98 . 1 1 18 18 ARG HD3 H 1 3.16 . . . . . . . 18 ARG Hd . 16314 1 99 . 1 1 18 18 ARG HG3 H 1 1.68 . . . . . . . 18 ARG Hg2 . 16314 1 100 . 1 1 19 19 SER H H 1 8.01 . . . . . . . 19 SER H . 16314 1 101 . 1 1 19 19 SER HA H 1 4.24 . . . . . . . 19 SER HA . 16314 1 102 . 1 1 19 19 SER HB2 H 1 3.62 . . . . . . . 19 SER HB1 . 16314 1 103 . 1 1 19 19 SER HB3 H 1 3.67 . . . . . . . 19 SER HB2 . 16314 1 104 . 1 1 20 20 SER H H 1 7.96 . . . . . . . 20 SER H . 16314 1 105 . 1 1 20 20 SER HA H 1 4.19 . . . . . . . 20 SER HA . 16314 1 106 . 1 1 20 20 SER HB2 H 1 3.86 . . . . . . . 20 SER HB . 16314 1 107 . 1 1 20 20 SER HB3 H 1 3.86 . . . . . . . 20 SER HB . 16314 1 108 . 1 1 21 21 ASN H H 1 8.04 . . . . . . . 21 ASN H . 16314 1 109 . 1 1 21 21 ASN HA H 1 4.59 . . . . . . . 21 ASN HA . 16314 1 110 . 1 1 21 21 ASN HB2 H 1 2.77 . . . . . . . 21 ASN HB . 16314 1 111 . 1 1 21 21 ASN HB3 H 1 2.77 . . . . . . . 21 ASN HB . 16314 1 112 . 1 1 21 21 ASN HD21 H 1 6.87 . . . . . . . 21 ASN Hd2 . 16314 1 113 . 1 1 21 21 ASN HD22 H 1 7.53 . . . . . . . 21 ASN Hd2 . 16314 1 114 . 1 1 22 22 ASN H H 1 8.13 . . . . . . . 22 ASN H . 16314 1 115 . 1 1 22 22 ASN HB2 H 1 2.68 . . . . . . . 22 ASN HB1 . 16314 1 116 . 1 1 22 22 ASN HB3 H 1 2.83 . . . . . . . 22 ASN HB2 . 16314 1 117 . 1 1 22 22 ASN HD21 H 1 6.89 . . . . . . . 22 ASN Hd2 . 16314 1 118 . 1 1 22 22 ASN HD22 H 1 7.59 . . . . . . . 22 ASN Hd2 . 16314 1 119 . 1 1 23 23 LEU H H 1 7.96 . . . . . . . 23 LEU H . 16314 1 120 . 1 1 23 23 LEU HA H 1 4.3 . . . . . . . 23 LEU HA . 16314 1 121 . 1 1 23 23 LEU HB2 H 1 1.58 . . . . . . . 23 LEU HB1 . 16314 1 122 . 1 1 23 23 LEU HB3 H 1 1.68 . . . . . . . 23 LEU HB2 . 16314 1 123 . 1 1 23 23 LEU HD11 H 1 0.81 . . . . . . . 23 LEU Hd1 . 16314 1 124 . 1 1 23 23 LEU HD12 H 1 0.81 . . . . . . . 23 LEU Hd1 . 16314 1 125 . 1 1 23 23 LEU HD13 H 1 0.81 . . . . . . . 23 LEU Hd1 . 16314 1 126 . 1 1 23 23 LEU HD21 H 1 0.87 . . . . . . . 23 LEU Hd2 . 16314 1 127 . 1 1 23 23 LEU HD22 H 1 0.87 . . . . . . . 23 LEU Hd2 . 16314 1 128 . 1 1 23 23 LEU HD23 H 1 0.87 . . . . . . . 23 LEU Hd2 . 16314 1 129 . 1 1 23 23 LEU HG H 1 1.38 . . . . . . . 23 LEU Hg . 16314 1 130 . 1 1 24 24 GLY H H 1 8.04 . . . . . . . 24 GLY H . 16314 1 131 . 1 1 24 24 GLY HA2 H 1 3.56 . . . . . . . 24 GLY HA . 16314 1 132 . 1 1 24 24 GLY HA3 H 1 3.56 . . . . . . . 24 GLY HA . 16314 1 133 . 1 1 25 25 PRO HA H 1 4.43 . . . . . . . 25 PRO HA . 16314 1 134 . 1 1 25 25 PRO HB2 H 1 1.96 . . . . . . . 25 PRO HB1 . 16314 1 135 . 1 1 25 25 PRO HB3 H 1 2.23 . . . . . . . 25 PRO HB2 . 16314 1 136 . 1 1 26 26 VAL H H 1 8.18 . . . . . . . 26 VAL H . 16314 1 137 . 1 1 26 26 VAL HA H 1 4.05 . . . . . . . 26 VAL HA . 16314 1 138 . 1 1 26 26 VAL HB H 1 2.07 . . . . . . . 26 VAL HB . 16314 1 139 . 1 1 26 26 VAL HG11 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 140 . 1 1 26 26 VAL HG12 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 141 . 1 1 26 26 VAL HG13 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 142 . 1 1 26 26 VAL HG21 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 143 . 1 1 26 26 VAL HG22 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 144 . 1 1 26 26 VAL HG23 H 1 0.92 . . . . . . . 26 VAL Hg . 16314 1 145 . 1 1 27 27 LEU H H 1 8.04 . . . . . . . 27 LEU H . 16314 1 146 . 1 1 27 27 LEU HA H 1 3.98 . . . . . . . 27 LEU HA . 16314 1 147 . 1 1 27 27 LEU HB2 H 1 1.59 . . . . . . . 27 LEU HB1 . 16314 1 148 . 1 1 27 27 LEU HB3 H 1 1.68 . . . . . . . 27 LEU HB2 . 16314 1 149 . 1 1 27 27 LEU HD11 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 150 . 1 1 27 27 LEU HD12 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 151 . 1 1 27 27 LEU HD13 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 152 . 1 1 27 27 LEU HD21 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 153 . 1 1 27 27 LEU HD22 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 154 . 1 1 27 27 LEU HD23 H 1 0.87 . . . . . . . 27 LEU Hd . 16314 1 155 . 1 1 27 27 LEU HG H 1 1.49 . . . . . . . 27 LEU Hg . 16314 1 156 . 1 1 28 28 PRO HA H 1 4.64 . . . . . . . 28 PRO HA . 16314 1 157 . 1 1 28 28 PRO HB2 H 1 2 . . . . . . . 28 PRO HB1 . 16314 1 158 . 1 1 28 28 PRO HB3 H 1 2.3 . . . . . . . 28 PRO HB2 . 16314 1 159 . 1 1 29 29 PRO HA H 1 4.47 . . . . . . . 29 PRO HA . 16314 1 160 . 1 1 29 29 PRO HB2 H 1 1.99 . . . . . . . 29 PRO HB1 . 16314 1 161 . 1 1 29 29 PRO HB3 H 1 2.25 . . . . . . . 29 PRO HB2 . 16314 1 162 . 1 1 29 29 PRO HD2 H 1 3.75 . . . . . . . 29 PRO Hd . 16314 1 163 . 1 1 29 29 PRO HD3 H 1 3.75 . . . . . . . 29 PRO Hd . 16314 1 164 . 1 1 29 29 PRO HG2 H 1 1.91 . . . . . . . 29 PRO Hg . 16314 1 165 . 1 1 29 29 PRO HG3 H 1 1.91 . . . . . . . 29 PRO Hg . 16314 1 166 . 1 1 30 30 THR H H 1 8.12 . . . . . . . 30 THR H . 16314 1 167 . 1 1 30 30 THR HA H 1 4.27 . . . . . . . 30 THR HA . 16314 1 168 . 1 1 30 30 THR HB H 1 4.16 . . . . . . . 30 THR HB . 16314 1 169 . 1 1 30 30 THR HG21 H 1 1.15 . . . . . . . 30 THR Hg . 16314 1 170 . 1 1 30 30 THR HG22 H 1 1.15 . . . . . . . 30 THR Hg . 16314 1 171 . 1 1 30 30 THR HG23 H 1 1.15 . . . . . . . 30 THR Hg . 16314 1 172 . 1 1 31 31 ASN H H 1 8.44 . . . . . . . 31 ASN H . 16314 1 173 . 1 1 31 31 ASN HB2 H 1 2.73 . . . . . . . 31 ASN HB1 . 16314 1 174 . 1 1 31 31 ASN HB3 H 1 2.8 . . . . . . . 31 ASN HB2 . 16314 1 175 . 1 1 31 31 ASN HD21 H 1 6.83 . . . . . . . 31 ASN Hd2 . 16314 1 176 . 1 1 31 31 ASN HD22 H 1 7.57 . . . . . . . 31 ASN Hd2 . 16314 1 177 . 1 1 32 32 VAL HG11 H 1 0.9 . . . . . . . 32 VAL Hg1 . 16314 1 178 . 1 1 32 32 VAL HG12 H 1 0.9 . . . . . . . 32 VAL Hg1 . 16314 1 179 . 1 1 32 32 VAL HG13 H 1 0.9 . . . . . . . 32 VAL Hg2 . 16314 1 180 . 1 1 32 32 VAL HG21 H 1 0.9 . . . . . . . 32 VAL Hg2 . 16314 1 181 . 1 1 32 32 VAL HG22 H 1 0.9 . . . . . . . 32 VAL Hg2 . 16314 1 182 . 1 1 32 32 VAL HG23 H 1 0.9 . . . . . . . 32 VAL Hg2 . 16314 1 183 . 1 1 32 32 VAL H H 1 8.09 . . . . . . . 32 VAL H . 16314 1 184 . 1 1 32 32 VAL HA H 1 4.06 . . . . . . . 32 VAL HA . 16314 1 185 . 1 1 32 32 VAL HB H 1 2.09 . . . . . . . 32 VAL HB . 16314 1 186 . 1 1 33 33 GLY H H 1 8.47 . . . . . . . 33 GLY H . 16314 1 187 . 1 1 33 33 GLY HA2 H 1 3.94 . . . . . . . 33 GLY HA . 16314 1 188 . 1 1 33 33 GLY HA3 H 1 3.94 . . . . . . . 33 GLY HA . 16314 1 189 . 1 1 34 34 SER H H 1 8.04 . . . . . . . 34 SER H . 16314 1 190 . 1 1 34 34 SER HA H 1 4.41 . . . . . . . 34 SER HA . 16314 1 191 . 1 1 34 34 SER HB2 H 1 4.04 . . . . . . . 34 SER HB . 16314 1 192 . 1 1 34 34 SER HB3 H 1 4.04 . . . . . . . 34 SER HB . 16314 1 193 . 1 1 35 35 ASN H H 1 8.46 . . . . . . . 35 ASN H . 16314 1 194 . 1 1 35 35 ASN HA H 1 4.37 . . . . . . . 35 ASN HA . 16314 1 195 . 1 1 35 35 ASN HB2 H 1 2.72 . . . . . . . 35 ASN HB1 . 16314 1 196 . 1 1 35 35 ASN HB3 H 1 2.76 . . . . . . . 35 ASN HB2 . 16314 1 197 . 1 1 35 35 ASN HD21 H 1 6.85 . . . . . . . 35 ASN Hd2 . 16314 1 198 . 1 1 35 35 ASN HD22 H 1 7.55 . . . . . . . 35 ASN Hd2 . 16314 1 199 . 1 1 36 36 THR H H 1 7.99 . . . . . . . 36 THR H . 16314 1 200 . 1 1 36 36 THR HA H 1 4.02 . . . . . . . 36 THR HA . 16314 1 201 . 1 1 36 36 THR HB H 1 4.15 . . . . . . . 36 THR HB . 16314 1 202 . 1 1 36 36 THR HG21 H 1 1.02 . . . . . . . 36 THR Hg . 16314 1 203 . 1 1 36 36 THR HG22 H 1 1.02 . . . . . . . 36 THR Hg . 16314 1 204 . 1 1 36 36 THR HG23 H 1 1.02 . . . . . . . 36 THR Hg . 16314 1 205 . 1 1 37 37 TYR H H 1 8.06 . . . . . . . 37 TYR H . 16314 1 206 . 1 1 37 37 TYR HA H 1 4.47 . . . . . . . 37 TYR HA . 16314 1 207 . 1 1 37 37 TYR HB2 H 1 2.87 . . . . . . . 37 TYR HB1 . 16314 1 208 . 1 1 37 37 TYR HB3 H 1 3.03 . . . . . . . 37 TYR HB2 . 16314 1 209 . 1 1 37 37 TYR HD1 H 1 7.08 . . . . . . . 37 TYR HD1 . 16314 1 210 . 1 1 37 37 TYR HD2 H 1 7.08 . . . . . . . 37 TYR HD2 . 16314 1 211 . 1 1 37 37 TYR HE1 H 1 6.76 . . . . . . . 37 TYR HE1 . 16314 1 212 . 1 1 37 37 TYR HE2 H 1 6.76 . . . . . . . 37 TYR HE2 . 16314 1 stop_ save_