data_16254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16254 _Entry.Title ; NMR Structure of human alpha defensin HNP-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-11 _Entry.Accession_date 2009-04-11 _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 SOLID-STATE _Entry.Details 'HNP-1 structure determination through 2D & 3D CC and NC correlation experiments by solid state NMR.' _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 Yuan Zhang . . . 16254 2 Shenhui Li . . . 16254 3 Timothy Doherty . F. . 16254 4 Jacek Lubkowski . . . 16254 5 Wuyuan Lu . . . 16254 6 Jing Li . . . 16254 7 Cyril Barinka . . . 16254 8 Mei Hong . . . 16254 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16254 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, Iowa State University' . 16254 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'human alpha defensin' . 16254 'microcrystalline protein' . 16254 'resonance assignment' . 16254 'solid state NMR' . 16254 'structure determination' . 16254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 16254 '15N chemical shifts' 30 16254 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 2 . . 2010-02-10 2009-04-11 update BMRB 'completed entry citation' 16254 1 . . 2010-01-12 2009-04-11 original author 'original release' 16254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KHT 'BMRB Entry Tracking System' 16254 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16254 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19963419 _Citation.Full_citation . _Citation.Title '3D (13)C-(13)C-(13)C correlation NMR for de novo distance determination of solid proteins and application to a human alpha-defensin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full 'Journal of magnetic resonance (San Diego, Calif. : 1997)' _Citation.Journal_volume 202 _Citation.Journal_issue 2 _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 203 _Citation.Page_last 210 _Citation.Year 2010 _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 Shenhui Li . . . 16254 1 2 Yuan Zhang . . . 16254 1 3 Mei Hong . . . 16254 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'human alpha defensin' 16254 1 'microcrystalline protein' 16254 1 'resonance assignment' 16254 1 'solid state NMR' 16254 1 'structure determination' 16254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16254 _Assembly.ID 1 _Assembly.Name 'Microcrystalline HNP-1' _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 3452.115 _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 HNP-1 1 $HNP-1 A . yes native no no . . . 16254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HNP-1 _Entity.Sf_category entity _Entity.Sf_framecode HNP-1 _Entity.Entry_ID 16254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HNP-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACYCRIPACIAGERRYGTCI YQGRLWAFCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2-31 _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3452.115 _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 PDB 1DFN . "Crystal Structure Of Defensin Hnp-3, An Amphiphilic Dimer: Mechanisms Of Membrane Permeabilization" . . . . . 96.67 30 100.00 100.00 7.14e-11 . . . . 16254 1 2 no PDB 2KHT . "Nmr Structure Of Human Alpha Defensin Hnp-1" . . . . . 100.00 30 100.00 100.00 2.34e-11 . . . . 16254 1 3 no PDB 3GNY . "Crystal Structure Of Human Alpha-Defensin 1 (Hnp1)" . . . . . 100.00 30 100.00 100.00 2.34e-11 . . . . 16254 1 4 no PDB 3HJ2 . "Crystal Structure Of Covalent Dimer Of Hnp1" . . . . . 100.00 33 100.00 100.00 3.25e-11 . . . . 16254 1 5 no DBJ BAJ20578 . "defensin, alpha 3, neutrophil-specific [synthetic construct]" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 1 6 no EMBL CAA31952 . "unnamed protein product [Homo sapiens]" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 1 7 no EMBL CAA36280 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 8 no GB AAA35753 . "neutrophil peptide 3 precursor [Homo sapiens]" . . . . . 96.67 65 100.00 100.00 8.17e-12 . . . . 16254 1 9 no GB AAA36382 . "neutrophil peptide-1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 10 no GB AAA52302 . "neutrophil peptide 1 precursor [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 11 no GB AAA52303 . "defensin 1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 12 no GB AAA52304 . "defensin precursor [Homo sapiens]" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 1 13 no PIR B40499 . "defensin alpha-3 precursor, neutrophil-specific [validated] - human" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 1 14 no PRF 1811319A . "neutrophil granule peptide HP1" . . . . . 100.00 30 100.00 100.00 2.34e-11 . . . . 16254 1 15 no PRF 1912193A . defensin . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 16 no PRF 2115200A . "neutrophil peptide" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 17 no REF NP_001035965 . "neutrophil defensin 1 isoform 2 preproprotein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 18 no REF NP_001289194 . "neutrophil defensin 1 isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 101 100.00 100.00 8.84e-13 . . . . 16254 1 19 no REF NP_004075 . "neutrophil defensin 1 preproprotein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 20 no REF NP_005208 . "neutrophil defensin 3 preproprotein [Homo sapiens]" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 1 21 no REF XP_004046640 . "PREDICTED: neutrophil defensin 1-like isoform 1 [Gorilla gorilla gorilla]" . . . . . 100.00 94 100.00 100.00 1.12e-12 . . . . 16254 1 22 no SP P59665 . "RecName: Full=Neutrophil defensin 1; AltName: Full=Defensin, alpha 1; AltName: Full=HNP-1; Short=HP-1; Short=HP1; Contains: Rec" . . . . . 100.00 94 100.00 100.00 1.05e-12 . . . . 16254 1 23 no SP P59666 . "RecName: Full=Neutrophil defensin 3; AltName: Full=Defensin, alpha 3; AltName: Full=HNP-3; Short=HP-3; Short=HP3; Contains: Rec" . . . . . 96.67 94 100.00 100.00 3.33e-12 . . . . 16254 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 2 ALA . 16254 1 2 3 CYS . 16254 1 3 4 TYR . 16254 1 4 5 CYS . 16254 1 5 6 ARG . 16254 1 6 7 ILE . 16254 1 7 8 PRO . 16254 1 8 9 ALA . 16254 1 9 10 CYS . 16254 1 10 11 ILE . 16254 1 11 12 ALA . 16254 1 12 13 GLY . 16254 1 13 14 GLU . 16254 1 14 15 ARG . 16254 1 15 16 ARG . 16254 1 16 17 TYR . 16254 1 17 18 GLY . 16254 1 18 19 THR . 16254 1 19 20 CYS . 16254 1 20 21 ILE . 16254 1 21 22 TYR . 16254 1 22 23 GLN . 16254 1 23 24 GLY . 16254 1 24 25 ARG . 16254 1 25 26 LEU . 16254 1 26 27 TRP . 16254 1 27 28 ALA . 16254 1 28 29 PHE . 16254 1 29 30 CYS . 16254 1 30 31 CYS . 16254 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 . ALA 1 1 16254 1 . CYS 2 2 16254 1 . TYR 3 3 16254 1 . CYS 4 4 16254 1 . ARG 5 5 16254 1 . ILE 6 6 16254 1 . PRO 7 7 16254 1 . ALA 8 8 16254 1 . CYS 9 9 16254 1 . ILE 10 10 16254 1 . ALA 11 11 16254 1 . GLY 12 12 16254 1 . GLU 13 13 16254 1 . ARG 14 14 16254 1 . ARG 15 15 16254 1 . TYR 16 16 16254 1 . GLY 17 17 16254 1 . THR 18 18 16254 1 . CYS 19 19 16254 1 . ILE 20 20 16254 1 . TYR 21 21 16254 1 . GLN 22 22 16254 1 . GLY 23 23 16254 1 . ARG 24 24 16254 1 . LEU 25 25 16254 1 . TRP 26 26 16254 1 . ALA 27 27 16254 1 . PHE 28 28 16254 1 . CYS 29 29 16254 1 . CYS 30 30 16254 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 16254 _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 $HNP-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16254 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 16254 _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 $HNP-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-2T-Kana+GST_ProHNP-1 . . . . . . 16254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16254 _Sample.ID 1 _Sample.Type microcrystal _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% H2O, 60% PEG400' _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 HNP-1 . . . 1 $HNP-1 . . . . . . . . . . 16254 1 2 PEG400 'natural abundance' . . . . . . 60% . . w/v . . . . 16254 1 3 Cacodylate 'natural abundance' . . . . . . 30 . . mM . . . . 16254 1 4 'Lithium Sulfate' 'natural abundance' . . . . . . 60 . . mM . . . . 16254 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 16254 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 16254 1 pressure 1 . atm 16254 1 temperature 268 . K 16254 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16254 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 16254 2 pressure 1 . atm 16254 2 temperature 253 . K 16254 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16254 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16254 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16254 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16254 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16254 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16254 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16254 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16254 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16254 3 stop_ save_ save_UCSF-Chimera _Software.Sf_category software _Software.Sf_framecode UCSF-Chimera _Software.Entry_ID 16254 _Software.ID 4 _Software.Name Chimera _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Pettersen, E.F., Goddard, T.D., Huang, C.C., Couch, G.S., Greenblatt, D.M., Meng, E.C., and Ferrin, T.E' . . 16254 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16254 4 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 16254 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16254 _NMR_spectrometer.ID 2 _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 16254 _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 . . . 16254 1 2 spectrometer_2 Bruker Avance . 900 . . . 16254 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 16254 _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 13C-13C DARR 40 ms, 100 ms & 200 ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16254 1 2 '2D 15N-15N PDSD 3 s' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16254 1 3 '2D CM5RR 0.8 ms & 1.5 ms' no . . . . . . . . . . 1 $sample_1 solid . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16254 1 4 '2D CHHC 200 us & 300 us' no . . . . . . . . . . 1 $sample_1 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16254 1 5 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16254 1 6 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16254 1 7 '2D 15N-13C NCX' no . . . . . . . . . . 1 $sample_1 solid . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16254 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 16254 _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 carbon' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16254 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external direct 1.0 . . . . . . . . . 16254 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 16254 _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 13C-13C DARR 40 ms, 100 ms & 200 ms' . . . 16254 1 3 '2D CM5RR 0.8 ms & 1.5 ms' . . . 16254 1 5 '3D 15N-13C-13C NCACX' . . . 16254 1 6 '3D 15N-13C-13C NCOCX' . . . 16254 1 7 '2D 15N-13C NCX' . . . 16254 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA C C 13 172.700 . . 1 . . . . 1 A C . 16254 1 2 . 1 1 1 1 ALA CA C 13 51.200 . . 1 . . . . 1 A CA . 16254 1 3 . 1 1 1 1 ALA CB C 13 19.200 . . 1 . . . . 1 A CB . 16254 1 4 . 1 1 1 1 ALA N N 15 41.700 . . 1 . . . . 1 A N . 16254 1 5 . 1 1 2 2 CYS C C 13 173.100 . . 1 . . . . 2 C C . 16254 1 6 . 1 1 2 2 CYS CA C 13 54.900 . . 1 . . . . 2 C CA . 16254 1 7 . 1 1 2 2 CYS CB C 13 48.400 . . 1 . . . . 2 C CB . 16254 1 8 . 1 1 2 2 CYS N N 15 117.800 . . 1 . . . . 2 C N . 16254 1 9 . 1 1 3 3 TYR C C 13 174.300 . . 1 . . . . 3 Y C . 16254 1 10 . 1 1 3 3 TYR CA C 13 56.350 . . 1 . . . . 3 Y CA . 16254 1 11 . 1 1 3 3 TYR CB C 13 43.400 . . 1 . . . . 3 Y CB . 16254 1 12 . 1 1 3 3 TYR N N 15 117.600 . . 1 . . . . 3 Y N . 16254 1 13 . 1 1 4 4 CYS C C 13 173.100 . . 1 . . . . 4 C C . 16254 1 14 . 1 1 4 4 CYS CA C 13 54.350 . . 1 . . . . 4 C CA . 16254 1 15 . 1 1 4 4 CYS CB C 13 46.200 . . 1 . . . . 4 C CB . 16254 1 16 . 1 1 4 4 CYS N N 15 130.600 . . 1 . . . . 4 C N . 16254 1 17 . 1 1 5 5 ARG C C 13 175.350 . . 1 . . . . 5 R C . 16254 1 18 . 1 1 5 5 ARG CA C 13 55.800 . . 1 . . . . 5 R CA . 16254 1 19 . 1 1 5 5 ARG CB C 13 35.600 . . 1 . . . . 5 R CB . 16254 1 20 . 1 1 5 5 ARG CD C 13 43.150 . . 1 . . . . 5 R CD . 16254 1 21 . 1 1 5 5 ARG CG C 13 28.450 . . 1 . . . . 5 R CG . 16254 1 22 . 1 1 5 5 ARG CZ C 13 159.900 . . 1 . . . . 5 R CZ . 16254 1 23 . 1 1 5 5 ARG N N 15 123.100 . . 1 . . . . 5 R N . 16254 1 24 . 1 1 6 6 ILE C C 13 174.300 . . 1 . . . . 6 I C . 16254 1 25 . 1 1 6 6 ILE CA C 13 58.150 . . 1 . . . . 6 I CA . 16254 1 26 . 1 1 6 6 ILE CB C 13 42.850 . . 1 . . . . 6 I CB . 16254 1 27 . 1 1 6 6 ILE CD1 C 13 11.800 . . 1 . . . . 6 I CD1 . 16254 1 28 . 1 1 6 6 ILE CG1 C 13 16.850 . . 1 . . . . 6 I CG1 . 16254 1 29 . 1 1 6 6 ILE CG2 C 13 29.900 . . 1 . . . . 6 I CG2 . 16254 1 30 . 1 1 6 6 ILE N N 15 122.300 . . 1 . . . . 6 I N . 16254 1 31 . 1 1 7 7 PRO C C 13 174.350 . . 1 . . . . 7 P C . 16254 1 32 . 1 1 7 7 PRO CA C 13 63.950 . . 1 . . . . 7 P CA . 16254 1 33 . 1 1 7 7 PRO CB C 13 34.600 . . 1 . . . . 7 P CB . 16254 1 34 . 1 1 7 7 PRO CD C 13 49.300 . . 1 . . . . 7 P CD . 16254 1 35 . 1 1 7 7 PRO CG C 13 24.850 . . 1 . . . . 7 P CG . 16254 1 36 . 1 1 7 7 PRO N N 15 134.400 . . 1 . . . . 7 P N . 16254 1 37 . 1 1 8 8 ALA C C 13 174.750 . . 1 . . . . 8 A C . 16254 1 38 . 1 1 8 8 ALA CA C 13 50.550 . . 1 . . . . 8 A CA . 16254 1 39 . 1 1 8 8 ALA CB C 13 22.200 . . 1 . . . . 8 A CB . 16254 1 40 . 1 1 8 8 ALA N N 15 122.600 . . 1 . . . . 8 A N . 16254 1 41 . 1 1 9 9 CYS C C 13 174.700 . . 1 . . . . 9 C C . 16254 1 42 . 1 1 9 9 CYS CA C 13 52.500 . . 1 . . . . 9 C CA . 16254 1 43 . 1 1 9 9 CYS CB C 13 35.200 . . 1 . . . . 9 C CB . 16254 1 44 . 1 1 9 9 CYS N N 15 115.600 . . 1 . . . . 9 C N . 16254 1 45 . 1 1 10 10 ILE C C 13 175.100 . . 1 . . . . 10 I C . 16254 1 46 . 1 1 10 10 ILE CA C 13 59.600 . . 1 . . . . 10 I CA . 16254 1 47 . 1 1 10 10 ILE CB C 13 39.200 . . 1 . . . . 10 I CB . 16254 1 48 . 1 1 10 10 ILE CD1 C 13 13.850 . . 1 . . . . 10 I CD1 . 16254 1 49 . 1 1 10 10 ILE CG1 C 13 17.600 . . 1 . . . . 10 I CG1 . 16254 1 50 . 1 1 10 10 ILE CG2 C 13 25.500 . . 1 . . . . 10 I CG2 . 16254 1 51 . 1 1 10 10 ILE N N 15 115.400 . . 1 . . . . 10 I N . 16254 1 52 . 1 1 11 11 ALA C C 13 177.050 . . 1 . . . . 11 A C . 16254 1 53 . 1 1 11 11 ALA CA C 13 53.500 . . 1 . . . . 11 A CA . 16254 1 54 . 1 1 11 11 ALA CB C 13 18.250 . . 1 . . . . 11 A CB . 16254 1 55 . 1 1 11 11 ALA N N 15 121.900 . . 1 . . . . 11 A N . 16254 1 56 . 1 1 12 12 GLY C C 13 174.500 . . 1 . . . . 12 G C . 16254 1 57 . 1 1 12 12 GLY CA C 13 44.250 . . 1 . . . . 12 G CA . 16254 1 58 . 1 1 12 12 GLY N N 15 109.600 . . 1 . . . . 12 G N . 16254 1 59 . 1 1 13 13 GLU C C 13 175.300 . . 1 . . . . 13 E C . 16254 1 60 . 1 1 13 13 GLU CA C 13 54.100 . . 1 . . . . 13 E CA . 16254 1 61 . 1 1 13 13 GLU CB C 13 33.100 . . 1 . . . . 13 E CB . 16254 1 62 . 1 1 13 13 GLU CD C 13 183.450 . . 1 . . . . 13 E CD . 16254 1 63 . 1 1 13 13 GLU CG C 13 36.100 . . 1 . . . . 13 E CG . 16254 1 64 . 1 1 13 13 GLU N N 15 121.300 . . 1 . . . . 13 E N . 16254 1 65 . 1 1 14 14 ARG C C 13 173.100 . . 1 . . . . 14 R C . 16254 1 66 . 1 1 14 14 ARG CA C 13 54.400 . . 1 . . . . 14 R CA . 16254 1 67 . 1 1 14 14 ARG N N 15 130.600 . . 1 . . . . 14 R N . 16254 1 68 . 1 1 15 15 ARG C C 13 177.000 . . 1 . . . . 15 R C . 16254 1 69 . 1 1 15 15 ARG CA C 13 56.300 . . 1 . . . . 15 R CA . 16254 1 70 . 1 1 15 15 ARG CB C 13 30.000 . . 1 . . . . 15 R CB . 16254 1 71 . 1 1 15 15 ARG CD C 13 44.150 . . 1 . . . . 15 R CD . 16254 1 72 . 1 1 15 15 ARG CG C 13 28.650 . . 1 . . . . 15 R CG . 16254 1 73 . 1 1 15 15 ARG CZ C 13 158.800 . . 1 . . . . 15 R CZ . 16254 1 74 . 1 1 15 15 ARG N N 15 122.800 . . 1 . . . . 15 R N . 16254 1 75 . 1 1 16 16 TYR C C 13 175.200 . . 1 . . . . 16 Y C . 16254 1 76 . 1 1 16 16 TYR CA C 13 58.000 . . 1 . . . . 16 Y CA . 16254 1 77 . 1 1 16 16 TYR CB C 13 40.200 . . 1 . . . . 16 Y CB . 16254 1 78 . 1 1 16 16 TYR CG C 13 133.200 . . 1 . . . . 16 Y CG . 16254 1 79 . 1 1 16 16 TYR N N 15 128.100 . . 1 . . . . 16 Y N . 16254 1 80 . 1 1 17 17 GLY C C 13 173.750 . . 1 . . . . 17 G C . 16254 1 81 . 1 1 17 17 GLY CA C 13 46.700 . . 1 . . . . 17 G CA . 16254 1 82 . 1 1 17 17 GLY N N 15 107.300 . . 1 . . . . 17 G N . 16254 1 83 . 1 1 18 18 THR C C 13 173.400 . . 1 . . . . 18 T C . 16254 1 84 . 1 1 18 18 THR CA C 13 61.100 . . 1 . . . . 18 T CA . 16254 1 85 . 1 1 18 18 THR CB C 13 71.300 . . 1 . . . . 18 T CB . 16254 1 86 . 1 1 18 18 THR CG2 C 13 23.400 . . . . . . . 18 T CG . 16254 1 87 . 1 1 18 18 THR N N 15 124.200 . . 1 . . . . 18 T N . 16254 1 88 . 1 1 19 19 CYS C C 13 173.400 . . 1 . . . . 19 C C . 16254 1 89 . 1 1 19 19 CYS CA C 13 53.250 . . 1 . . . . 19 C CA . 16254 1 90 . 1 1 19 19 CYS CB C 13 44.750 . . 1 . . . . 19 C CB . 16254 1 91 . 1 1 19 19 CYS N N 15 122.300 . . 1 . . . . 19 C N . 16254 1 92 . 1 1 20 20 ILE C C 13 175.200 . . 1 . . . . 20 I C . 16254 1 93 . 1 1 20 20 ILE CA C 13 61.350 . . 1 . . . . 20 I CA . 16254 1 94 . 1 1 20 20 ILE CB C 13 37.600 . . 1 . . . . 20 I CB . 16254 1 95 . 1 1 20 20 ILE CD1 C 13 13.100 . . 1 . . . . 20 I CD1 . 16254 1 96 . 1 1 20 20 ILE CG1 C 13 17.800 . . 1 . . . . 20 I CG1 . 16254 1 97 . 1 1 20 20 ILE CG2 C 13 26.150 . . 1 . . . . 20 I CG2 . 16254 1 98 . 1 1 20 20 ILE N N 15 123.600 . . 1 . . . . 20 I N . 16254 1 99 . 1 1 21 21 TYR C C 13 174.300 . . 1 . . . . 21 Y C . 16254 1 100 . 1 1 21 21 TYR CA C 13 56.700 . . 1 . . . . 21 Y CA . 16254 1 101 . 1 1 21 21 TYR CB C 13 39.450 . . 1 . . . . 21 Y CB . 16254 1 102 . 1 1 21 21 TYR CG C 13 128.500 . . 1 . . . . 21 Y CG . 16254 1 103 . 1 1 21 21 TYR N N 15 125.500 . . 1 . . . . 21 Y N . 16254 1 104 . 1 1 22 22 GLN C C 13 175.450 . . 1 . . . . 22 Q C . 16254 1 105 . 1 1 22 22 GLN CA C 13 55.850 . . 1 . . . . 22 Q CA . 16254 1 106 . 1 1 22 22 GLN CB C 13 25.550 . . 1 . . . . 22 Q CB . 16254 1 107 . 1 1 22 22 GLN CD C 13 178.200 . . 1 . . . . 22 Q CD . 16254 1 108 . 1 1 22 22 GLN CG C 13 33.600 . . 1 . . . . 22 Q CG . 16254 1 109 . 1 1 22 22 GLN N N 15 129.000 . . 1 . . . . 22 Q N . 16254 1 110 . 1 1 23 23 GLY C C 13 172.000 . . 1 . . . . 23 G C . 16254 1 111 . 1 1 23 23 GLY CA C 13 45.700 . . 1 . . . . 23 G CA . 16254 1 112 . 1 1 23 23 GLY N N 15 103.400 . . 1 . . . . 23 G N . 16254 1 113 . 1 1 24 24 ARG C C 13 173.700 . . 1 . . . . 24 R C . 16254 1 114 . 1 1 24 24 ARG CA C 13 53.400 . . 1 . . . . 24 R CA . 16254 1 115 . 1 1 24 24 ARG CB C 13 34.100 . . 1 . . . . 24 R CB . 16254 1 116 . 1 1 24 24 ARG CD C 13 42.900 . . 1 . . . . 24 R CD . 16254 1 117 . 1 1 24 24 ARG CG C 13 27.200 . . 1 . . . . 24 R CG . 16254 1 118 . 1 1 24 24 ARG N N 15 118.400 . . 1 . . . . 24 R N . 16254 1 119 . 1 1 25 25 LEU C C 13 176.100 . . 1 . . . . 25 L C . 16254 1 120 . 1 1 25 25 LEU CA C 13 53.350 . . 1 . . . . 25 L CA . 16254 1 121 . 1 1 25 25 LEU CB C 13 42.900 . . 1 . . . . 25 L CB . 16254 1 122 . 1 1 25 25 LEU CD1 C 13 25.000 . . 2 . . . . 25 L CD1 . 16254 1 123 . 1 1 25 25 LEU CD2 C 13 24.100 . . 2 . . . . 25 L CD2 . 16254 1 124 . 1 1 25 25 LEU CG C 13 27.100 . . 1 . . . . 25 L CG . 16254 1 125 . 1 1 25 25 LEU N N 15 120.200 . . 1 . . . . 25 L N . 16254 1 126 . 1 1 26 26 TRP C C 13 177.000 . . 1 . . . . 26 W C . 16254 1 127 . 1 1 26 26 TRP CA C 13 53.750 . . 1 . . . . 26 W CA . 16254 1 128 . 1 1 26 26 TRP CB C 13 30.700 . . 1 . . . . 26 W CB . 16254 1 129 . 1 1 26 26 TRP N N 15 120.700 . . 1 . . . . 26 W N . 16254 1 130 . 1 1 27 27 ALA C C 13 174.700 . . 1 . . . . 27 A C . 16254 1 131 . 1 1 27 27 ALA CA C 13 52.850 . . 1 . . . . 27 A CA . 16254 1 132 . 1 1 27 27 ALA CB C 13 18.600 . . 1 . . . . 27 A CB . 16254 1 133 . 1 1 27 27 ALA N N 15 127.100 . . 1 . . . . 27 A N . 16254 1 134 . 1 1 28 28 PHE CA C 13 58.350 . . 1 . . . . 28 F CA . 16254 1 135 . 1 1 28 28 PHE CB C 13 41.550 . . 1 . . . . 28 F CB . 16254 1 136 . 1 1 28 28 PHE CG C 13 130.900 . . 1 . . . . 28 F CG . 16254 1 137 . 1 1 28 28 PHE N N 15 123.800 . . 1 . . . . 28 F N . 16254 1 138 . 1 1 29 29 CYS C C 13 174.400 . . 1 . . . . 29 C C . 16254 1 139 . 1 1 29 29 CYS CA C 13 54.650 . . 1 . . . . 29 C CA . 16254 1 140 . 1 1 29 29 CYS CB C 13 40.450 . . 1 . . . . 29 C CB . 16254 1 141 . 1 1 29 29 CYS N N 15 121.900 . . 1 . . . . 29 C N . 16254 1 142 . 1 1 30 30 CYS C C 13 179.200 . . 1 . . . . 30 C C . 16254 1 143 . 1 1 30 30 CYS CA C 13 57.000 . . 1 . . . . 30 C CA . 16254 1 144 . 1 1 30 30 CYS CB C 13 48.600 . . 1 . . . . 30 C CB . 16254 1 145 . 1 1 30 30 CYS N N 15 121.100 . . 1 . . . . 30 C N . 16254 1 stop_ save_