data_11419 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11419 _Entry.Title ; NMR structure of vasoactive intestinal peptide in Methanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-12 _Entry.Accession_date 2010-11-12 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Yoshitaka Umetsu . . . 11419 2 Takeshi Tenno . . . 11419 3 Natsuko Goda . . . 11419 4 Takahisa Ikegami . . . 11419 5 Hidekazu Hiroaki . . . 11419 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'peptide hormone' . 11419 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11419 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 11419 '15N chemical shifts' 29 11419 '1H chemical shifts' 203 11419 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 . . 2011-05-19 2010-11-12 original author . 11419 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RRH 'BMRB Entry Tracking System' 11419 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11419 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21439408 _Citation.Full_citation . _Citation.Title 'Structural difference of vasoactive intestinal peptide in two distinct membrane-mimicking environments.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1814 _Citation.Journal_issue 5 _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 724 _Citation.Page_last 730 _Citation.Year 2011 _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 Yoshitaka Umetsu . . . 11419 1 2 Takeshi Tenno . . . 11419 1 3 Natsuko Goda . . . 11419 1 4 Masahiro Shirakawa . . . 11419 1 5 Takahisa Ikegami . . . 11419 1 6 Hidekazu Hiroaki . . . 11419 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11419 _Assembly.ID 1 _Assembly.Name 'vasoactive intestinal peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 VIP 1 $entity A . yes native no no . . . 11419 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11419 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VIP _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 ; HSDAVFTDNYTRLRKQMAVK KYLNSILNG ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3389.911 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 11420 . "Vasoactive intestinal peptide" . . . . . 100.00 29 100.00 100.00 2.68e-11 . . . . 11419 1 2 no BMRB 1652 . "vasoactive intestinal peptide" . . . . . 96.55 28 100.00 100.00 2.81e-10 . . . . 11419 1 3 no PDB 2RRH . "Nmr Structure Of Vasoactive Intestinal Peptide In Methanol" . . . . . 100.00 29 100.00 100.00 2.68e-11 . . . . 11419 1 4 no PDB 2RRI . "Nmr Structure Of Vasoactive Intestinal Peptide In Dpc Micelle" . . . . . 100.00 29 100.00 100.00 2.68e-11 . . . . 11419 1 5 no DBJ BAB31301 . "unnamed protein product [Mus musculus]" . . . . . 100.00 171 100.00 100.00 1.69e-10 . . . . 11419 1 6 no DBJ BAF84648 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 168 100.00 100.00 5.23e-11 . . . . 11419 1 7 no DBJ BAP63927 . "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" . . . . . 100.00 170 100.00 100.00 4.79e-10 . . . . 11419 1 8 no DBJ BAP63928 . "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" . . . . . 100.00 170 100.00 100.00 4.79e-10 . . . . 11419 1 9 no DBJ BAP63929 . "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" . . . . . 100.00 170 100.00 100.00 4.79e-10 . . . . 11419 1 10 no EMBL CAA26200 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 162 100.00 100.00 4.97e-10 . . . . 11419 1 11 no GB AAA61284 . "preprovasoactive intestinal polypeptide [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 12 no GB AAA61285 . "vasoactive intestinal peptide precursor, partial [Homo sapiens]" . . . . . 100.00 78 100.00 100.00 3.19e-11 . . . . 11419 1 13 no GB AAA61286 . "vasoactive intestinal peptide, partial [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 2.25e-10 . . . . 11419 1 14 no GB AAA61287 . "vasoactive intestinal peptide (VIP) precursor [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 15 no GB AAA61289 . "preprovasoactive intestinal peptide [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 16 no PIR VRBO . "vasoactive intestinal peptide precursor - bovine (fragments)" . . . . . 96.55 55 100.00 100.00 2.74e-10 . . . . 11419 1 17 no PRF 0601216A . "vasoactive intestinal peptide" . . . . . 96.55 28 100.00 100.00 2.81e-10 . . . . 11419 1 18 no PRF 0909264A . "vasoactive intestinal peptide,prepro" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 19 no PRF 1007235A . "vasoactive intestinal peptide" . . . . . 96.55 28 100.00 100.00 2.81e-10 . . . . 11419 1 20 no PRF 1012267A . "vasoactive intestinal peptide" . . . . . 93.10 28 100.00 100.00 3.54e-09 . . . . 11419 1 21 no PRF 1109226A . "vasoactive intestinal peptide" . . . . . 96.55 28 100.00 100.00 2.81e-10 . . . . 11419 1 22 no REF NP_001119840 . "VIP peptides precursor [Ovis aries]" . . . . . 100.00 170 100.00 100.00 3.66e-10 . . . . 11419 1 23 no REF NP_001182162 . "VIP peptides precursor [Sus scrofa]" . . . . . 100.00 167 100.00 100.00 2.11e-10 . . . . 11419 1 24 no REF NP_001247681 . "VIP peptides precursor [Macaca mulatta]" . . . . . 100.00 170 100.00 100.00 5.35e-11 . . . . 11419 1 25 no REF NP_001300898 . "VIP peptides isoform 2 preproprotein [Mus musculus]" . . . . . 100.00 170 100.00 100.00 1.62e-10 . . . . 11419 1 26 no REF NP_003372 . "VIP peptides isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 27 no SP P01282 . "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHV-42; AltName: Full=Peptide histidine valine 42; Conta" . . . . . 100.00 170 100.00 100.00 5.24e-11 . . . . 11419 1 28 no SP P01283 . "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHV-42; Contains: RecName: Full=Intestinal peptide PHI-2" . . . . . 100.00 170 100.00 100.00 4.79e-10 . . . . 11419 1 29 no SP P01284 . "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-27; AltName: Full=Peptide histidine isoleucinamide 2" . . . . . 100.00 75 100.00 100.00 3.88e-11 . . . . 11419 1 30 no SP P32648 . "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-42; Contains: RecName: Full=Intestinal peptide PHI-2" . . . . . 100.00 170 100.00 100.00 1.62e-10 . . . . 11419 1 31 no SP P32649 . "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-27; AltName: Full=Peptide histidine isoleucinamide 2" . . . . . 96.55 72 100.00 100.00 3.67e-10 . . . . 11419 1 32 no TPG DAA26008 . "TPA: VIP peptides [Bos taurus]" . . . . . 100.00 170 100.00 100.00 5.79e-11 . . . . 11419 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 . HIS . 11419 1 2 . SER . 11419 1 3 . ASP . 11419 1 4 . ALA . 11419 1 5 . VAL . 11419 1 6 . PHE . 11419 1 7 . THR . 11419 1 8 . ASP . 11419 1 9 . ASN . 11419 1 10 . TYR . 11419 1 11 . THR . 11419 1 12 . ARG . 11419 1 13 . LEU . 11419 1 14 . ARG . 11419 1 15 . LYS . 11419 1 16 . GLN . 11419 1 17 . MET . 11419 1 18 . ALA . 11419 1 19 . VAL . 11419 1 20 . LYS . 11419 1 21 . LYS . 11419 1 22 . TYR . 11419 1 23 . LEU . 11419 1 24 . ASN . 11419 1 25 . SER . 11419 1 26 . ILE . 11419 1 27 . LEU . 11419 1 28 . ASN . 11419 1 29 . GLY . 11419 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 . HIS 1 1 11419 1 . SER 2 2 11419 1 . ASP 3 3 11419 1 . ALA 4 4 11419 1 . VAL 5 5 11419 1 . PHE 6 6 11419 1 . THR 7 7 11419 1 . ASP 8 8 11419 1 . ASN 9 9 11419 1 . TYR 10 10 11419 1 . THR 11 11 11419 1 . ARG 12 12 11419 1 . LEU 13 13 11419 1 . ARG 14 14 11419 1 . LYS 15 15 11419 1 . GLN 16 16 11419 1 . MET 17 17 11419 1 . ALA 18 18 11419 1 . VAL 19 19 11419 1 . LYS 20 20 11419 1 . LYS 21 21 11419 1 . TYR 22 22 11419 1 . LEU 23 23 11419 1 . ASN 24 24 11419 1 . SER 25 25 11419 1 . ILE 26 26 11419 1 . LEU 27 27 11419 1 . ASN 28 28 11419 1 . GLY 29 29 11419 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 11419 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11419 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 11419 _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 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 469008 Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PRESAT-vector . . . . . . 11419 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11419 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VIP '[U-13C; U-15N]' . . 1 $entity . protein 0.5 . . mM . . . . 11419 1 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 11419 1 3 methanol [U-2H] . . . . . . 50 . . % . . . . 11419 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 11419 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.1 pH 11419 1 pressure 1 . atm 11419 1 temperature 288 0.1 K 11419 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11419 _Software.ID 1 _Software.Name NMRPipe _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11419 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11419 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11419 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11419 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11419 2 'peak picking' 11419 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11419 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11419 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11419 3 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 11419 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 11419 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 11419 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 11419 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11419 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 11419 _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 C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 11419 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11419 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 11419 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 11419 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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-15N HSQC' 1 $sample_1 isotropic 11419 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 11419 1 5 '3D HNCO' 1 $sample_1 isotropic 11419 1 7 '3D H(CCO)NH' 1 $sample_1 isotropic 11419 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 2 2 SER HA H 1 4.617 0.02 . 1 . . . . 2 SER HA . 11419 1 2 . 1 1 2 2 SER HB2 H 1 4.033 0.02 . 1 . . . . 2 SER HB2 . 11419 1 3 . 1 1 2 2 SER HB3 H 1 4.033 0.02 . 1 . . . . 2 SER HB3 . 11419 1 4 . 1 1 2 2 SER C C 13 174.464 0.2 . 1 . . . . 2 SER C . 11419 1 5 . 1 1 2 2 SER CA C 13 58.407 0.2 . 1 . . . . 2 SER CA . 11419 1 6 . 1 1 2 2 SER CB C 13 64.122 0.2 . 1 . . . . 2 SER CB . 11419 1 7 . 1 1 3 3 ASP H H 1 9.079 0.02 . 1 . . . . 3 ASP H . 11419 1 8 . 1 1 3 3 ASP HB2 H 1 2.901 0.02 . 1 . . . . 3 ASP HB2 . 11419 1 9 . 1 1 3 3 ASP HB3 H 1 2.901 0.02 . 1 . . . . 3 ASP HB3 . 11419 1 10 . 1 1 3 3 ASP C C 13 176.900 0.2 . 1 . . . . 3 ASP C . 11419 1 11 . 1 1 3 3 ASP CA C 13 55.302 0.2 . 1 . . . . 3 ASP CA . 11419 1 12 . 1 1 3 3 ASP CB C 13 41.363 0.2 . 1 . . . . 3 ASP CB . 11419 1 13 . 1 1 3 3 ASP N N 15 123.013 0.2 . 1 . . . . 3 ASP N . 11419 1 14 . 1 1 4 4 ALA H H 1 8.561 0.02 . 1 . . . . 4 ALA H . 11419 1 15 . 1 1 4 4 ALA HA H 1 4.388 0.02 . 1 . . . . 4 ALA HA . 11419 1 16 . 1 1 4 4 ALA HB1 H 1 1.598 0.02 . 1 . . . . 4 ALA MB . 11419 1 17 . 1 1 4 4 ALA HB2 H 1 1.598 0.02 . 1 . . . . 4 ALA MB . 11419 1 18 . 1 1 4 4 ALA HB3 H 1 1.598 0.02 . 1 . . . . 4 ALA MB . 11419 1 19 . 1 1 4 4 ALA C C 13 178.689 0.2 . 1 . . . . 4 ALA C . 11419 1 20 . 1 1 4 4 ALA CA C 13 54.323 0.2 . 1 . . . . 4 ALA CA . 11419 1 21 . 1 1 4 4 ALA CB C 13 18.966 0.2 . 1 . . . . 4 ALA CB . 11419 1 22 . 1 1 4 4 ALA N N 15 123.997 0.2 . 1 . . . . 4 ALA N . 11419 1 23 . 1 1 5 5 VAL H H 1 8.049 0.02 . 1 . . . . 5 VAL H . 11419 1 24 . 1 1 5 5 VAL HA H 1 4.024 0.02 . 1 . . . . 5 VAL HA . 11419 1 25 . 1 1 5 5 VAL HB H 1 2.226 0.02 . 1 . . . . 5 VAL HB . 11419 1 26 . 1 1 5 5 VAL HG11 H 1 1.093 0.02 . 1 . . . . 5 VAL MG1 . 11419 1 27 . 1 1 5 5 VAL HG12 H 1 1.093 0.02 . 1 . . . . 5 VAL MG1 . 11419 1 28 . 1 1 5 5 VAL HG13 H 1 1.093 0.02 . 1 . . . . 5 VAL MG1 . 11419 1 29 . 1 1 5 5 VAL HG21 H 1 0.979 0.02 . 1 . . . . 5 VAL MG2 . 11419 1 30 . 1 1 5 5 VAL HG22 H 1 0.979 0.02 . 1 . . . . 5 VAL MG2 . 11419 1 31 . 1 1 5 5 VAL HG23 H 1 0.979 0.02 . 1 . . . . 5 VAL MG2 . 11419 1 32 . 1 1 5 5 VAL C C 13 177.106 0.2 . 1 . . . . 5 VAL C . 11419 1 33 . 1 1 5 5 VAL CA C 13 64.565 0.2 . 1 . . . . 5 VAL CA . 11419 1 34 . 1 1 5 5 VAL CB C 13 32.301 0.2 . 1 . . . . 5 VAL CB . 11419 1 35 . 1 1 5 5 VAL CG1 C 13 21.567 0.2 . 1 . . . . 5 VAL CG1 . 11419 1 36 . 1 1 5 5 VAL CG2 C 13 21.034 0.2 . 1 . . . . 5 VAL CG2 . 11419 1 37 . 1 1 5 5 VAL N N 15 117.743 0.2 . 1 . . . . 5 VAL N . 11419 1 38 . 1 1 6 6 PHE H H 1 8.340 0.02 . 1 . . . . 6 PHE H . 11419 1 39 . 1 1 6 6 PHE HA H 1 4.660 0.02 . 1 . . . . 6 PHE HA . 11419 1 40 . 1 1 6 6 PHE HB2 H 1 3.351 0.02 . 1 . . . . 6 PHE HB2 . 11419 1 41 . 1 1 6 6 PHE HB3 H 1 3.351 0.02 . 1 . . . . 6 PHE HB3 . 11419 1 42 . 1 1 6 6 PHE HD1 H 1 7.593 0.02 . 3 . . . . 6 PHE HD1 . 11419 1 43 . 1 1 6 6 PHE HD2 H 1 7.593 0.02 . 3 . . . . 6 PHE HD2 . 11419 1 44 . 1 1 6 6 PHE HE1 H 1 7.319 0.02 . 3 . . . . 6 PHE HE1 . 11419 1 45 . 1 1 6 6 PHE HE2 H 1 7.319 0.02 . 3 . . . . 6 PHE HE2 . 11419 1 46 . 1 1 6 6 PHE CA C 13 59.865 0.2 . 1 . . . . 6 PHE CA . 11419 1 47 . 1 1 6 6 PHE CB C 13 39.345 0.2 . 1 . . . . 6 PHE CB . 11419 1 48 . 1 1 6 6 PHE CD1 C 13 131.580 0.2 . 3 . . . . 6 PHE CD1 . 11419 1 49 . 1 1 6 6 PHE CD2 C 13 131.580 0.2 . 3 . . . . 6 PHE CD2 . 11419 1 50 . 1 1 6 6 PHE CE1 C 13 129.823 0.2 . 3 . . . . 6 PHE CE1 . 11419 1 51 . 1 1 6 6 PHE CE2 C 13 129.823 0.2 . 3 . . . . 6 PHE CE2 . 11419 1 52 . 1 1 6 6 PHE N N 15 120.911 0.2 . 1 . . . . 6 PHE N . 11419 1 53 . 1 1 7 7 THR H H 1 8.422 0.02 . 1 . . . . 7 THR H . 11419 1 54 . 1 1 7 7 THR HA H 1 4.263 0.02 . 1 . . . . 7 THR HA . 11419 1 55 . 1 1 7 7 THR HB H 1 4.455 0.02 . 1 . . . . 7 THR HB . 11419 1 56 . 1 1 7 7 THR HG21 H 1 1.453 0.02 . 1 . . . . 7 THR MG . 11419 1 57 . 1 1 7 7 THR HG22 H 1 1.453 0.02 . 1 . . . . 7 THR MG . 11419 1 58 . 1 1 7 7 THR HG23 H 1 1.453 0.02 . 1 . . . . 7 THR MG . 11419 1 59 . 1 1 7 7 THR C C 13 175.657 0.2 . 1 . . . . 7 THR C . 11419 1 60 . 1 1 7 7 THR CA C 13 64.811 0.2 . 1 . . . . 7 THR CA . 11419 1 61 . 1 1 7 7 THR CB C 13 69.369 0.2 . 1 . . . . 7 THR CB . 11419 1 62 . 1 1 7 7 THR CG2 C 13 21.830 0.2 . 1 . . . . 7 THR CG2 . 11419 1 63 . 1 1 7 7 THR N N 15 114.895 0.2 . 1 . . . . 7 THR N . 11419 1 64 . 1 1 8 8 ASP H H 1 8.621 0.02 . 1 . . . . 8 ASP H . 11419 1 65 . 1 1 8 8 ASP HA H 1 4.707 0.02 . 1 . . . . 8 ASP HA . 11419 1 66 . 1 1 8 8 ASP HB2 H 1 2.923 0.02 . 1 . . . . 8 ASP HB2 . 11419 1 67 . 1 1 8 8 ASP HB3 H 1 2.923 0.02 . 1 . . . . 8 ASP HB3 . 11419 1 68 . 1 1 8 8 ASP C C 13 177.422 0.2 . 1 . . . . 8 ASP C . 11419 1 69 . 1 1 8 8 ASP CA C 13 56.518 0.2 . 1 . . . . 8 ASP CA . 11419 1 70 . 1 1 8 8 ASP CB C 13 41.686 0.2 . 1 . . . . 8 ASP CB . 11419 1 71 . 1 1 8 8 ASP N N 15 123.138 0.2 . 1 . . . . 8 ASP N . 11419 1 72 . 1 1 9 9 ASN H H 1 8.732 0.02 . 1 . . . . 9 ASN H . 11419 1 73 . 1 1 9 9 ASN HA H 1 4.576 0.02 . 1 . . . . 9 ASN HA . 11419 1 74 . 1 1 9 9 ASN HB2 H 1 2.987 0.02 . 2 . . . . 9 ASN HB2 . 11419 1 75 . 1 1 9 9 ASN HB3 H 1 2.879 0.02 . 2 . . . . 9 ASN HB3 . 11419 1 76 . 1 1 9 9 ASN HD21 H 1 7.950 0.02 . 2 . . . . 9 ASN HD21 . 11419 1 77 . 1 1 9 9 ASN HD22 H 1 7.237 0.02 . 2 . . . . 9 ASN HD22 . 11419 1 78 . 1 1 9 9 ASN C C 13 177.361 0.2 . 1 . . . . 9 ASN C . 11419 1 79 . 1 1 9 9 ASN CA C 13 56.419 0.2 . 1 . . . . 9 ASN CA . 11419 1 80 . 1 1 9 9 ASN CB C 13 38.540 0.2 . 1 . . . . 9 ASN CB . 11419 1 81 . 1 1 9 9 ASN N N 15 118.427 0.2 . 1 . . . . 9 ASN N . 11419 1 82 . 1 1 9 9 ASN ND2 N 15 112.064 0.2 . 1 . . . . 9 ASN ND2 . 11419 1 83 . 1 1 10 10 TYR H H 1 8.696 0.02 . 1 . . . . 10 TYR H . 11419 1 84 . 1 1 10 10 TYR HA H 1 4.323 0.02 . 1 . . . . 10 TYR HA . 11419 1 85 . 1 1 10 10 TYR HB2 H 1 3.177 0.02 . 1 . . . . 10 TYR HB2 . 11419 1 86 . 1 1 10 10 TYR HB3 H 1 3.177 0.02 . 1 . . . . 10 TYR HB3 . 11419 1 87 . 1 1 10 10 TYR HD1 H 1 7.368 0.02 . 3 . . . . 10 TYR HD1 . 11419 1 88 . 1 1 10 10 TYR HD2 H 1 7.368 0.02 . 3 . . . . 10 TYR HD2 . 11419 1 89 . 1 1 10 10 TYR HE1 H 1 7.113 0.02 . 3 . . . . 10 TYR HE1 . 11419 1 90 . 1 1 10 10 TYR HE2 H 1 7.113 0.02 . 3 . . . . 10 TYR HE2 . 11419 1 91 . 1 1 10 10 TYR C C 13 177.653 0.2 . 1 . . . . 10 TYR C . 11419 1 92 . 1 1 10 10 TYR CA C 13 61.727 0.2 . 1 . . . . 10 TYR CA . 11419 1 93 . 1 1 10 10 TYR CB C 13 38.185 0.2 . 1 . . . . 10 TYR CB . 11419 1 94 . 1 1 10 10 TYR CD1 C 13 132.982 0.2 . 3 . . . . 10 TYR CD1 . 11419 1 95 . 1 1 10 10 TYR CD2 C 13 132.982 0.2 . 3 . . . . 10 TYR CD2 . 11419 1 96 . 1 1 10 10 TYR CE1 C 13 118.061 0.2 . 3 . . . . 10 TYR CE1 . 11419 1 97 . 1 1 10 10 TYR CE2 C 13 118.061 0.2 . 3 . . . . 10 TYR CE2 . 11419 1 98 . 1 1 10 10 TYR N N 15 120.802 0.2 . 1 . . . . 10 TYR N . 11419 1 99 . 1 1 11 11 THR H H 1 8.652 0.02 . 1 . . . . 11 THR H . 11419 1 100 . 1 1 11 11 THR HA H 1 3.930 0.02 . 1 . . . . 11 THR HA . 11419 1 101 . 1 1 11 11 THR HB H 1 4.503 0.02 . 1 . . . . 11 THR HB . 11419 1 102 . 1 1 11 11 THR HG21 H 1 1.448 0.02 . 1 . . . . 11 THR MG . 11419 1 103 . 1 1 11 11 THR HG22 H 1 1.448 0.02 . 1 . . . . 11 THR MG . 11419 1 104 . 1 1 11 11 THR HG23 H 1 1.448 0.02 . 1 . . . . 11 THR MG . 11419 1 105 . 1 1 11 11 THR C C 13 176.749 0.2 . 1 . . . . 11 THR C . 11419 1 106 . 1 1 11 11 THR CA C 13 67.305 0.2 . 1 . . . . 11 THR CA . 11419 1 107 . 1 1 11 11 THR CB C 13 68.627 0.2 . 1 . . . . 11 THR CB . 11419 1 108 . 1 1 11 11 THR CG2 C 13 21.469 0.2 . 1 . . . . 11 THR CG2 . 11419 1 109 . 1 1 11 11 THR N N 15 116.997 0.2 . 1 . . . . 11 THR N . 11419 1 110 . 1 1 12 12 ARG H H 1 8.324 0.02 . 1 . . . . 12 ARG H . 11419 1 111 . 1 1 12 12 ARG HA H 1 4.066 0.02 . 1 . . . . 12 ARG HA . 11419 1 112 . 1 1 12 12 ARG HB2 H 1 2.081 0.02 . 1 . . . . 12 ARG HB2 . 11419 1 113 . 1 1 12 12 ARG HB3 H 1 2.081 0.02 . 1 . . . . 12 ARG HB3 . 11419 1 114 . 1 1 12 12 ARG HD2 H 1 3.379 0.02 . 1 . . . . 12 ARG HD2 . 11419 1 115 . 1 1 12 12 ARG HD3 H 1 3.379 0.02 . 1 . . . . 12 ARG HD3 . 11419 1 116 . 1 1 12 12 ARG HG2 H 1 1.720 0.02 . 1 . . . . 12 ARG HG2 . 11419 1 117 . 1 1 12 12 ARG HG3 H 1 1.720 0.02 . 1 . . . . 12 ARG HG3 . 11419 1 118 . 1 1 12 12 ARG C C 13 178.807 0.2 . 1 . . . . 12 ARG C . 11419 1 119 . 1 1 12 12 ARG CA C 13 60.452 0.2 . 1 . . . . 12 ARG CA . 11419 1 120 . 1 1 12 12 ARG CB C 13 30.264 0.2 . 1 . . . . 12 ARG CB . 11419 1 121 . 1 1 12 12 ARG CD C 13 43.438 0.2 . 1 . . . . 12 ARG CD . 11419 1 122 . 1 1 12 12 ARG CG C 13 28.520 0.2 . 1 . . . . 12 ARG CG . 11419 1 123 . 1 1 12 12 ARG N N 15 121.474 0.2 . 1 . . . . 12 ARG N . 11419 1 124 . 1 1 13 13 LEU H H 1 8.273 0.02 . 1 . . . . 13 LEU H . 11419 1 125 . 1 1 13 13 LEU HA H 1 4.284 0.02 . 1 . . . . 13 LEU HA . 11419 1 126 . 1 1 13 13 LEU HB2 H 1 1.870 0.02 . 1 . . . . 13 LEU HB2 . 11419 1 127 . 1 1 13 13 LEU HB3 H 1 1.870 0.02 . 1 . . . . 13 LEU HB3 . 11419 1 128 . 1 1 13 13 LEU HD11 H 1 1.094 0.02 . 1 . . . . 13 LEU MD1 . 11419 1 129 . 1 1 13 13 LEU HD12 H 1 1.094 0.02 . 1 . . . . 13 LEU MD1 . 11419 1 130 . 1 1 13 13 LEU HD13 H 1 1.094 0.02 . 1 . . . . 13 LEU MD1 . 11419 1 131 . 1 1 13 13 LEU HD21 H 1 1.094 0.02 . 1 . . . . 13 LEU MD2 . 11419 1 132 . 1 1 13 13 LEU HD22 H 1 1.094 0.02 . 1 . . . . 13 LEU MD2 . 11419 1 133 . 1 1 13 13 LEU HD23 H 1 1.094 0.02 . 1 . . . . 13 LEU MD2 . 11419 1 134 . 1 1 13 13 LEU HG H 1 1.835 0.02 . 1 . . . . 13 LEU HG . 11419 1 135 . 1 1 13 13 LEU C C 13 179.272 0.2 . 1 . . . . 13 LEU C . 11419 1 136 . 1 1 13 13 LEU CA C 13 58.202 0.2 . 1 . . . . 13 LEU CA . 11419 1 137 . 1 1 13 13 LEU CB C 13 41.820 0.2 . 1 . . . . 13 LEU CB . 11419 1 138 . 1 1 13 13 LEU CD1 C 13 24.695 0.2 . 1 . . . . 13 LEU CD1 . 11419 1 139 . 1 1 13 13 LEU CD2 C 13 24.695 0.2 . 1 . . . . 13 LEU CD2 . 11419 1 140 . 1 1 13 13 LEU CG C 13 27.650 0.2 . 1 . . . . 13 LEU CG . 11419 1 141 . 1 1 13 13 LEU N N 15 120.759 0.2 . 1 . . . . 13 LEU N . 11419 1 142 . 1 1 14 14 ARG H H 1 8.484 0.02 . 1 . . . . 14 ARG H . 11419 1 143 . 1 1 14 14 ARG HA H 1 4.095 0.02 . 1 . . . . 14 ARG HA . 11419 1 144 . 1 1 14 14 ARG HB2 H 1 1.995 0.02 . 1 . . . . 14 ARG HB2 . 11419 1 145 . 1 1 14 14 ARG HB3 H 1 1.995 0.02 . 1 . . . . 14 ARG HB3 . 11419 1 146 . 1 1 14 14 ARG HD2 H 1 3.250 0.02 . 1 . . . . 14 ARG HD2 . 11419 1 147 . 1 1 14 14 ARG HD3 H 1 3.250 0.02 . 1 . . . . 14 ARG HD3 . 11419 1 148 . 1 1 14 14 ARG HG2 H 1 1.610 0.02 . 1 . . . . 14 ARG HG2 . 11419 1 149 . 1 1 14 14 ARG HG3 H 1 1.610 0.02 . 1 . . . . 14 ARG HG3 . 11419 1 150 . 1 1 14 14 ARG C C 13 179.771 0.2 . 1 . . . . 14 ARG C . 11419 1 151 . 1 1 14 14 ARG CA C 13 59.596 0.2 . 1 . . . . 14 ARG CA . 11419 1 152 . 1 1 14 14 ARG CB C 13 29.512 0.2 . 1 . . . . 14 ARG CB . 11419 1 153 . 1 1 14 14 ARG CD C 13 43.166 0.2 . 1 . . . . 14 ARG CD . 11419 1 154 . 1 1 14 14 ARG CG C 13 27.351 0.2 . 1 . . . . 14 ARG CG . 11419 1 155 . 1 1 14 14 ARG N N 15 118.881 0.2 . 1 . . . . 14 ARG N . 11419 1 156 . 1 1 15 15 LYS H H 1 8.349 0.02 . 1 . . . . 15 LYS H . 11419 1 157 . 1 1 15 15 LYS HA H 1 4.247 0.02 . 1 . . . . 15 LYS HA . 11419 1 158 . 1 1 15 15 LYS HB2 H 1 2.127 0.02 . 1 . . . . 15 LYS HB2 . 11419 1 159 . 1 1 15 15 LYS HB3 H 1 2.127 0.02 . 1 . . . . 15 LYS HB3 . 11419 1 160 . 1 1 15 15 LYS HD2 H 1 1.834 0.02 . 1 . . . . 15 LYS HD2 . 11419 1 161 . 1 1 15 15 LYS HD3 H 1 1.834 0.02 . 1 . . . . 15 LYS HD3 . 11419 1 162 . 1 1 15 15 LYS HE2 H 1 3.051 0.02 . 1 . . . . 15 LYS HE2 . 11419 1 163 . 1 1 15 15 LYS HE3 H 1 3.051 0.02 . 1 . . . . 15 LYS HE3 . 11419 1 164 . 1 1 15 15 LYS HG2 H 1 1.602 0.02 . 1 . . . . 15 LYS HG2 . 11419 1 165 . 1 1 15 15 LYS HG3 H 1 1.602 0.02 . 1 . . . . 15 LYS HG3 . 11419 1 166 . 1 1 15 15 LYS C C 13 178.558 0.2 . 1 . . . . 15 LYS C . 11419 1 167 . 1 1 15 15 LYS CA C 13 59.921 0.2 . 1 . . . . 15 LYS CA . 11419 1 168 . 1 1 15 15 LYS CB C 13 32.428 0.2 . 1 . . . . 15 LYS CB . 11419 1 169 . 1 1 15 15 LYS CD C 13 29.804 0.2 . 1 . . . . 15 LYS CD . 11419 1 170 . 1 1 15 15 LYS CE C 13 42.219 0.2 . 1 . . . . 15 LYS CE . 11419 1 171 . 1 1 15 15 LYS CG C 13 25.706 0.2 . 1 . . . . 15 LYS CG . 11419 1 172 . 1 1 15 15 LYS N N 15 120.298 0.2 . 1 . . . . 15 LYS N . 11419 1 173 . 1 1 16 16 GLN H H 1 8.442 0.02 . 1 . . . . 16 GLN H . 11419 1 174 . 1 1 16 16 GLN HA H 1 4.180 0.02 . 1 . . . . 16 GLN HA . 11419 1 175 . 1 1 16 16 GLN HB2 H 1 2.510 0.02 . 2 . . . . 16 GLN HB2 . 11419 1 176 . 1 1 16 16 GLN HB3 H 1 2.321 0.02 . 2 . . . . 16 GLN HB3 . 11419 1 177 . 1 1 16 16 GLN HE21 H 1 7.707 0.02 . 2 . . . . 16 GLN HE21 . 11419 1 178 . 1 1 16 16 GLN HE22 H 1 7.049 0.02 . 2 . . . . 16 GLN HE22 . 11419 1 179 . 1 1 16 16 GLN HG2 H 1 2.743 0.02 . 2 . . . . 16 GLN HG2 . 11419 1 180 . 1 1 16 16 GLN HG3 H 1 2.546 0.02 . 2 . . . . 16 GLN HG3 . 11419 1 181 . 1 1 16 16 GLN C C 13 179.253 0.2 . 1 . . . . 16 GLN C . 11419 1 182 . 1 1 16 16 GLN CA C 13 59.431 0.2 . 1 . . . . 16 GLN CA . 11419 1 183 . 1 1 16 16 GLN CB C 13 28.690 0.2 . 1 . . . . 16 GLN CB . 11419 1 184 . 1 1 16 16 GLN CG C 13 34.337 0.2 . 1 . . . . 16 GLN CG . 11419 1 185 . 1 1 16 16 GLN N N 15 118.778 0.2 . 1 . . . . 16 GLN N . 11419 1 186 . 1 1 17 17 MET H H 1 8.694 0.02 . 1 . . . . 17 MET H . 11419 1 187 . 1 1 17 17 MET HA H 1 4.355 0.02 . 1 . . . . 17 MET HA . 11419 1 188 . 1 1 17 17 MET HB2 H 1 2.358 0.02 . 1 . . . . 17 MET HB2 . 11419 1 189 . 1 1 17 17 MET HB3 H 1 2.358 0.02 . 1 . . . . 17 MET HB3 . 11419 1 190 . 1 1 17 17 MET HG2 H 1 2.918 0.02 . 2 . . . . 17 MET HG2 . 11419 1 191 . 1 1 17 17 MET HG3 H 1 2.839 0.02 . 2 . . . . 17 MET HG3 . 11419 1 192 . 1 1 17 17 MET C C 13 178.384 0.2 . 1 . . . . 17 MET C . 11419 1 193 . 1 1 17 17 MET CA C 13 58.616 0.2 . 1 . . . . 17 MET CA . 11419 1 194 . 1 1 17 17 MET CB C 13 32.531 0.2 . 1 . . . . 17 MET CB . 11419 1 195 . 1 1 17 17 MET CG C 13 32.531 0.2 . 1 . . . . 17 MET CG . 11419 1 196 . 1 1 17 17 MET N N 15 118.273 0.2 . 1 . . . . 17 MET N . 11419 1 197 . 1 1 18 18 ALA H H 1 8.209 0.02 . 1 . . . . 18 ALA H . 11419 1 198 . 1 1 18 18 ALA HA H 1 4.343 0.02 . 1 . . . . 18 ALA HA . 11419 1 199 . 1 1 18 18 ALA HB1 H 1 1.769 0.02 . 1 . . . . 18 ALA MB . 11419 1 200 . 1 1 18 18 ALA HB2 H 1 1.769 0.02 . 1 . . . . 18 ALA MB . 11419 1 201 . 1 1 18 18 ALA HB3 H 1 1.769 0.02 . 1 . . . . 18 ALA MB . 11419 1 202 . 1 1 18 18 ALA C C 13 180.649 0.2 . 1 . . . . 18 ALA C . 11419 1 203 . 1 1 18 18 ALA CA C 13 55.390 0.2 . 1 . . . . 18 ALA CA . 11419 1 204 . 1 1 18 18 ALA CB C 13 18.169 0.2 . 1 . . . . 18 ALA CB . 11419 1 205 . 1 1 18 18 ALA N N 15 122.780 0.2 . 1 . . . . 18 ALA N . 11419 1 206 . 1 1 19 19 VAL H H 1 8.385 0.02 . 1 . . . . 19 VAL H . 11419 1 207 . 1 1 19 19 VAL HA H 1 3.905 0.02 . 1 . . . . 19 VAL HA . 11419 1 208 . 1 1 19 19 VAL HB H 1 2.421 0.02 . 1 . . . . 19 VAL HB . 11419 1 209 . 1 1 19 19 VAL HG11 H 1 1.207 0.02 . 2 . . . . 19 VAL MG1 . 11419 1 210 . 1 1 19 19 VAL HG12 H 1 1.207 0.02 . 2 . . . . 19 VAL MG1 . 11419 1 211 . 1 1 19 19 VAL HG13 H 1 1.207 0.02 . 2 . . . . 19 VAL MG1 . 11419 1 212 . 1 1 19 19 VAL HG21 H 1 1.299 0.02 . 2 . . . . 19 VAL MG2 . 11419 1 213 . 1 1 19 19 VAL HG22 H 1 1.299 0.02 . 2 . . . . 19 VAL MG2 . 11419 1 214 . 1 1 19 19 VAL HG23 H 1 1.299 0.02 . 2 . . . . 19 VAL MG2 . 11419 1 215 . 1 1 19 19 VAL C C 13 177.621 0.2 . 1 . . . . 19 VAL C . 11419 1 216 . 1 1 19 19 VAL CA C 13 66.986 0.2 . 1 . . . . 19 VAL CA . 11419 1 217 . 1 1 19 19 VAL CB C 13 31.931 0.2 . 1 . . . . 19 VAL CB . 11419 1 218 . 1 1 19 19 VAL CG1 C 13 21.414 0.2 . 2 . . . . 19 VAL CG1 . 11419 1 219 . 1 1 19 19 VAL CG2 C 13 22.896 0.2 . 2 . . . . 19 VAL CG2 . 11419 1 220 . 1 1 19 19 VAL N N 15 119.653 0.2 . 1 . . . . 19 VAL N . 11419 1 221 . 1 1 20 20 LYS H H 1 8.312 0.02 . 1 . . . . 20 LYS H . 11419 1 222 . 1 1 20 20 LYS HA H 1 4.152 0.02 . 1 . . . . 20 LYS HA . 11419 1 223 . 1 1 20 20 LYS HB2 H 1 2.133 0.02 . 1 . . . . 20 LYS HB2 . 11419 1 224 . 1 1 20 20 LYS HB3 H 1 2.133 0.02 . 1 . . . . 20 LYS HB3 . 11419 1 225 . 1 1 20 20 LYS HD2 H 1 1.869 0.02 . 1 . . . . 20 LYS HD2 . 11419 1 226 . 1 1 20 20 LYS HD3 H 1 1.869 0.02 . 1 . . . . 20 LYS HD3 . 11419 1 227 . 1 1 20 20 LYS HE2 H 1 3.141 0.02 . 1 . . . . 20 LYS HE2 . 11419 1 228 . 1 1 20 20 LYS HE3 H 1 3.141 0.02 . 1 . . . . 20 LYS HE3 . 11419 1 229 . 1 1 20 20 LYS HG2 H 1 1.666 0.02 . 1 . . . . 20 LYS HG2 . 11419 1 230 . 1 1 20 20 LYS HG3 H 1 1.666 0.02 . 1 . . . . 20 LYS HG3 . 11419 1 231 . 1 1 20 20 LYS C C 13 178.463 0.2 . 1 . . . . 20 LYS C . 11419 1 232 . 1 1 20 20 LYS CA C 13 59.910 0.2 . 1 . . . . 20 LYS CA . 11419 1 233 . 1 1 20 20 LYS CB C 13 32.559 0.2 . 1 . . . . 20 LYS CB . 11419 1 234 . 1 1 20 20 LYS CD C 13 29.637 0.2 . 1 . . . . 20 LYS CD . 11419 1 235 . 1 1 20 20 LYS CE C 13 42.270 0.2 . 1 . . . . 20 LYS CE . 11419 1 236 . 1 1 20 20 LYS CG C 13 25.518 0.2 . 1 . . . . 20 LYS CG . 11419 1 237 . 1 1 20 20 LYS N N 15 120.069 0.2 . 1 . . . . 20 LYS N . 11419 1 238 . 1 1 21 21 LYS H H 1 8.377 0.02 . 1 . . . . 21 LYS H . 11419 1 239 . 1 1 21 21 LYS HA H 1 4.252 0.02 . 1 . . . . 21 LYS HA . 11419 1 240 . 1 1 21 21 LYS HB2 H 1 2.133 0.02 . 1 . . . . 21 LYS HB2 . 11419 1 241 . 1 1 21 21 LYS HB3 H 1 2.133 0.02 . 1 . . . . 21 LYS HB3 . 11419 1 242 . 1 1 21 21 LYS HD2 H 1 1.882 0.02 . 1 . . . . 21 LYS HD2 . 11419 1 243 . 1 1 21 21 LYS HD3 H 1 1.882 0.02 . 1 . . . . 21 LYS HD3 . 11419 1 244 . 1 1 21 21 LYS HE2 H 1 3.157 0.02 . 1 . . . . 21 LYS HE2 . 11419 1 245 . 1 1 21 21 LYS HE3 H 1 3.157 0.02 . 1 . . . . 21 LYS HE3 . 11419 1 246 . 1 1 21 21 LYS HG2 H 1 1.686 0.02 . 1 . . . . 21 LYS HG2 . 11419 1 247 . 1 1 21 21 LYS HG3 H 1 1.686 0.02 . 1 . . . . 21 LYS HG3 . 11419 1 248 . 1 1 21 21 LYS C C 13 178.935 0.2 . 1 . . . . 21 LYS C . 11419 1 249 . 1 1 21 21 LYS CA C 13 59.635 0.2 . 1 . . . . 21 LYS CA . 11419 1 250 . 1 1 21 21 LYS CB C 13 32.380 0.2 . 1 . . . . 21 LYS CB . 11419 1 251 . 1 1 21 21 LYS CD C 13 29.910 0.2 . 1 . . . . 21 LYS CD . 11419 1 252 . 1 1 21 21 LYS CE C 13 42.394 0.2 . 1 . . . . 21 LYS CE . 11419 1 253 . 1 1 21 21 LYS CG C 13 25.444 0.2 . 1 . . . . 21 LYS CG . 11419 1 254 . 1 1 21 21 LYS N N 15 118.788 0.2 . 1 . . . . 21 LYS N . 11419 1 255 . 1 1 22 22 TYR H H 1 8.269 0.02 . 1 . . . . 22 TYR H . 11419 1 256 . 1 1 22 22 TYR HA H 1 4.469 0.02 . 1 . . . . 22 TYR HA . 11419 1 257 . 1 1 22 22 TYR HB2 H 1 3.371 0.02 . 1 . . . . 22 TYR HB2 . 11419 1 258 . 1 1 22 22 TYR HB3 H 1 3.371 0.02 . 1 . . . . 22 TYR HB3 . 11419 1 259 . 1 1 22 22 TYR HD1 H 1 7.344 0.02 . 3 . . . . 22 TYR HD1 . 11419 1 260 . 1 1 22 22 TYR HD2 H 1 7.344 0.02 . 3 . . . . 22 TYR HD2 . 11419 1 261 . 1 1 22 22 TYR HE1 H 1 7.072 0.02 . 3 . . . . 22 TYR HE1 . 11419 1 262 . 1 1 22 22 TYR HE2 H 1 7.072 0.02 . 3 . . . . 22 TYR HE2 . 11419 1 263 . 1 1 22 22 TYR C C 13 178.034 0.2 . 1 . . . . 22 TYR C . 11419 1 264 . 1 1 22 22 TYR CA C 13 61.146 0.2 . 1 . . . . 22 TYR CA . 11419 1 265 . 1 1 22 22 TYR CB C 13 38.449 0.2 . 1 . . . . 22 TYR CB . 11419 1 266 . 1 1 22 22 TYR CD1 C 13 132.918 0.2 . 3 . . . . 22 TYR CD1 . 11419 1 267 . 1 1 22 22 TYR CD2 C 13 132.918 0.2 . 3 . . . . 22 TYR CD2 . 11419 1 268 . 1 1 22 22 TYR CE1 C 13 118.097 0.2 . 3 . . . . 22 TYR CE1 . 11419 1 269 . 1 1 22 22 TYR CE2 C 13 118.097 0.2 . 3 . . . . 22 TYR CE2 . 11419 1 270 . 1 1 22 22 TYR N N 15 120.745 0.2 . 1 . . . . 22 TYR N . 11419 1 271 . 1 1 23 23 LEU H H 1 8.919 0.02 . 1 . . . . 23 LEU H . 11419 1 272 . 1 1 23 23 LEU HA H 1 4.078 0.02 . 1 . . . . 23 LEU HA . 11419 1 273 . 1 1 23 23 LEU HB2 H 1 2.080 0.02 . 1 . . . . 23 LEU HB2 . 11419 1 274 . 1 1 23 23 LEU HB3 H 1 2.080 0.02 . 1 . . . . 23 LEU HB3 . 11419 1 275 . 1 1 23 23 LEU HD11 H 1 1.097 0.02 . 1 . . . . 23 LEU MD1 . 11419 1 276 . 1 1 23 23 LEU HD12 H 1 1.097 0.02 . 1 . . . . 23 LEU MD1 . 11419 1 277 . 1 1 23 23 LEU HD13 H 1 1.097 0.02 . 1 . . . . 23 LEU MD1 . 11419 1 278 . 1 1 23 23 LEU HD21 H 1 1.097 0.02 . 1 . . . . 23 LEU MD2 . 11419 1 279 . 1 1 23 23 LEU HD22 H 1 1.097 0.02 . 1 . . . . 23 LEU MD2 . 11419 1 280 . 1 1 23 23 LEU HD23 H 1 1.097 0.02 . 1 . . . . 23 LEU MD2 . 11419 1 281 . 1 1 23 23 LEU HG H 1 1.660 0.02 . 1 . . . . 23 LEU HG . 11419 1 282 . 1 1 23 23 LEU C C 13 178.931 0.2 . 1 . . . . 23 LEU C . 11419 1 283 . 1 1 23 23 LEU CA C 13 57.712 0.2 . 1 . . . . 23 LEU CA . 11419 1 284 . 1 1 23 23 LEU CB C 13 41.750 0.2 . 1 . . . . 23 LEU CB . 11419 1 285 . 1 1 23 23 LEU CD1 C 13 25.493 0.2 . 1 . . . . 23 LEU CD1 . 11419 1 286 . 1 1 23 23 LEU CD2 C 13 22.950 0.2 . 1 . . . . 23 LEU CD2 . 11419 1 287 . 1 1 23 23 LEU CG C 13 27.037 0.2 . 1 . . . . 23 LEU CG . 11419 1 288 . 1 1 23 23 LEU N N 15 120.147 0.2 . 1 . . . . 23 LEU N . 11419 1 289 . 1 1 24 24 ASN H H 1 8.535 0.02 . 1 . . . . 24 ASN H . 11419 1 290 . 1 1 24 24 ASN HA H 1 4.646 0.02 . 1 . . . . 24 ASN HA . 11419 1 291 . 1 1 24 24 ASN HB2 H 1 3.023 0.02 . 1 . . . . 24 ASN HB2 . 11419 1 292 . 1 1 24 24 ASN HB3 H 1 3.023 0.02 . 1 . . . . 24 ASN HB3 . 11419 1 293 . 1 1 24 24 ASN HD21 H 1 7.951 0.02 . 2 . . . . 24 ASN HD21 . 11419 1 294 . 1 1 24 24 ASN HD22 H 1 7.196 0.02 . 2 . . . . 24 ASN HD22 . 11419 1 295 . 1 1 24 24 ASN C C 13 176.971 0.2 . 1 . . . . 24 ASN C . 11419 1 296 . 1 1 24 24 ASN CA C 13 55.873 0.2 . 1 . . . . 24 ASN CA . 11419 1 297 . 1 1 24 24 ASN CB C 13 38.826 0.2 . 1 . . . . 24 ASN CB . 11419 1 298 . 1 1 24 24 ASN N N 15 116.435 0.2 . 1 . . . . 24 ASN N . 11419 1 299 . 1 1 25 25 SER H H 1 8.140 0.02 . 1 . . . . 25 SER H . 11419 1 300 . 1 1 25 25 SER HA H 1 4.505 0.02 . 1 . . . . 25 SER HA . 11419 1 301 . 1 1 25 25 SER HB2 H 1 4.153 0.02 . 1 . . . . 25 SER HB2 . 11419 1 302 . 1 1 25 25 SER HB3 H 1 4.153 0.02 . 1 . . . . 25 SER HB3 . 11419 1 303 . 1 1 25 25 SER C C 13 175.497 0.2 . 1 . . . . 25 SER C . 11419 1 304 . 1 1 25 25 SER CA C 13 61.045 0.2 . 1 . . . . 25 SER CA . 11419 1 305 . 1 1 25 25 SER CB C 13 63.517 0.2 . 1 . . . . 25 SER CB . 11419 1 306 . 1 1 25 25 SER N N 15 115.330 0.2 . 1 . . . . 25 SER N . 11419 1 307 . 1 1 26 26 ILE H H 1 7.714 0.02 . 1 . . . . 26 ILE H . 11419 1 308 . 1 1 26 26 ILE HA H 1 4.230 0.02 . 1 . . . . 26 ILE HA . 11419 1 309 . 1 1 26 26 ILE HB H 1 2.047 0.02 . 1 . . . . 26 ILE HB . 11419 1 310 . 1 1 26 26 ILE HD11 H 1 0.866 0.02 . 1 . . . . 26 ILE MD . 11419 1 311 . 1 1 26 26 ILE HD12 H 1 0.866 0.02 . 1 . . . . 26 ILE MD . 11419 1 312 . 1 1 26 26 ILE HD13 H 1 0.866 0.02 . 1 . . . . 26 ILE MD . 11419 1 313 . 1 1 26 26 ILE HG12 H 1 1.483 0.02 . 2 . . . . 26 ILE HG12 . 11419 1 314 . 1 1 26 26 ILE HG13 H 1 1.220 0.02 . 2 . . . . 26 ILE HG13 . 11419 1 315 . 1 1 26 26 ILE HG21 H 1 0.940 0.02 . 1 . . . . 26 ILE MG . 11419 1 316 . 1 1 26 26 ILE HG22 H 1 0.940 0.02 . 1 . . . . 26 ILE MG . 11419 1 317 . 1 1 26 26 ILE HG23 H 1 0.940 0.02 . 1 . . . . 26 ILE MG . 11419 1 318 . 1 1 26 26 ILE C C 13 177.154 0.2 . 1 . . . . 26 ILE C . 11419 1 319 . 1 1 26 26 ILE CA C 13 62.689 0.2 . 1 . . . . 26 ILE CA . 11419 1 320 . 1 1 26 26 ILE CB C 13 38.398 0.2 . 1 . . . . 26 ILE CB . 11419 1 321 . 1 1 26 26 ILE CD1 C 13 13.014 0.2 . 1 . . . . 26 ILE CD1 . 11419 1 322 . 1 1 26 26 ILE CG1 C 13 27.350 0.2 . 1 . . . . 26 ILE CG1 . 11419 1 323 . 1 1 26 26 ILE CG2 C 13 17.598 0.2 . 1 . . . . 26 ILE CG2 . 11419 1 324 . 1 1 26 26 ILE N N 15 119.346 0.2 . 1 . . . . 26 ILE N . 11419 1 325 . 1 1 27 27 LEU H H 1 8.049 0.02 . 1 . . . . 27 LEU H . 11419 1 326 . 1 1 27 27 LEU HA H 1 4.435 0.02 . 1 . . . . 27 LEU HA . 11419 1 327 . 1 1 27 27 LEU HB2 H 1 1.903 0.02 . 1 . . . . 27 LEU HB2 . 11419 1 328 . 1 1 27 27 LEU HB3 H 1 1.903 0.02 . 1 . . . . 27 LEU HB3 . 11419 1 329 . 1 1 27 27 LEU HD11 H 1 1.061 0.02 . 2 . . . . 27 LEU MD1 . 11419 1 330 . 1 1 27 27 LEU HD12 H 1 1.061 0.02 . 2 . . . . 27 LEU MD1 . 11419 1 331 . 1 1 27 27 LEU HD13 H 1 1.061 0.02 . 2 . . . . 27 LEU MD1 . 11419 1 332 . 1 1 27 27 LEU HD21 H 1 1.061 0.02 . 2 . . . . 27 LEU MD2 . 11419 1 333 . 1 1 27 27 LEU HD22 H 1 1.061 0.02 . 2 . . . . 27 LEU MD2 . 11419 1 334 . 1 1 27 27 LEU HD23 H 1 1.061 0.02 . 2 . . . . 27 LEU MD2 . 11419 1 335 . 1 1 27 27 LEU HG H 1 1.721 0.02 . 1 . . . . 27 LEU HG . 11419 1 336 . 1 1 27 27 LEU C C 13 177.334 0.2 . 1 . . . . 27 LEU C . 11419 1 337 . 1 1 27 27 LEU CA C 13 56.223 0.2 . 1 . . . . 27 LEU CA . 11419 1 338 . 1 1 27 27 LEU CB C 13 42.655 0.2 . 1 . . . . 27 LEU CB . 11419 1 339 . 1 1 27 27 LEU CD1 C 13 25.168 0.2 . 2 . . . . 27 LEU CD1 . 11419 1 340 . 1 1 27 27 LEU CD2 C 13 23.172 0.2 . 2 . . . . 27 LEU CD2 . 11419 1 341 . 1 1 27 27 LEU CG C 13 27.138 0.2 . 1 . . . . 27 LEU CG . 11419 1 342 . 1 1 27 27 LEU N N 15 120.351 0.2 . 1 . . . . 27 LEU N . 11419 1 343 . 1 1 28 28 ASN H H 1 8.226 0.02 . 1 . . . . 28 ASN H . 11419 1 344 . 1 1 28 28 ASN HA H 1 4.956 0.02 . 1 . . . . 28 ASN HA . 11419 1 345 . 1 1 28 28 ASN HB2 H 1 3.044 0.02 . 2 . . . . 28 ASN HB2 . 11419 1 346 . 1 1 28 28 ASN HB3 H 1 2.895 0.02 . 2 . . . . 28 ASN HB3 . 11419 1 347 . 1 1 28 28 ASN HD21 H 1 7.823 0.02 . 2 . . . . 28 ASN HD21 . 11419 1 348 . 1 1 28 28 ASN HD22 H 1 7.095 0.02 . 2 . . . . 28 ASN HD22 . 11419 1 349 . 1 1 28 28 ASN C C 13 174.555 0.2 . 1 . . . . 28 ASN C . 11419 1 350 . 1 1 28 28 ASN CA C 13 53.679 0.2 . 1 . . . . 28 ASN CA . 11419 1 351 . 1 1 28 28 ASN CB C 13 39.832 0.2 . 1 . . . . 28 ASN CB . 11419 1 352 . 1 1 28 28 ASN N N 15 116.472 0.2 . 1 . . . . 28 ASN N . 11419 1 353 . 1 1 28 28 ASN ND2 N 15 112.206 0.2 . 1 . . . . 28 ASN ND2 . 11419 1 354 . 1 1 29 29 GLY H H 1 7.921 0.02 . 1 . . . . 29 GLY H . 11419 1 355 . 1 1 29 29 GLY HA2 H 1 3.942 0.02 . 1 . . . . 29 GLY HA2 . 11419 1 356 . 1 1 29 29 GLY HA3 H 1 3.942 0.02 . 1 . . . . 29 GLY HA3 . 11419 1 357 . 1 1 29 29 GLY CA C 13 46.374 0.2 . 1 . . . . 29 GLY CA . 11419 1 358 . 1 1 29 29 GLY N N 15 114.227 0.2 . 1 . . . . 29 GLY N . 11419 1 stop_ save_