data_19829 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19829 _Entry.Title ; HUMAN CCR2 MEMBRANE-PROXIMAL C-TERMINAL REGION (PRO-C) IN A FROUNT BOUND FORM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-04 _Entry.Accession_date 2014-03-04 _Entry.Last_release_date 2014-10-06 _Entry.Original_release_date 2014-10-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Kaori Esaki . . . 19829 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' . 19829 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CCR2 . 19829 FROUNT . 19829 PRO-C . 19829 'SIGNALING PROTEIN' . 19829 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19829 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 19829 '15N chemical shifts' 14 19829 '1H chemical shifts' 110 19829 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 . . 2014-10-06 2014-03-04 original author . 19829 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19828 'HUMAN CCR2 MEMBRANE-PROXIMAL C-TERMINAL REGION (PRO-C) IN A MEMBRANE BOUND FORM' 19829 PDB 2MLQ 'BMRB Entry Tracking System' 19829 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19829 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural Insight Into the Interaction between the Membrane-Proximal C- Terminal Region of Chemokine Receptor Ccr2 and the Cytosolic Regulator Frount' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 K. Esaki . . . 19829 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19829 _Assembly.ID 1 _Assembly.Name 'CHEMOKINE (C-C MOTIF) RECEPTOR 2' _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 'CHEMOKINE (C-C MOTIF) RECEPTOR 2' 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 A . yes native no no . . . 19829 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 _Entity.Sf_category entity _Entity.Sf_framecode CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 _Entity.Entry_ID 19829 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 _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 EKFRRYLSVFFRKHIT _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'C-TERMINAL REGION, UNP RESIDUES 310-325' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2133.564 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19828 . CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . . . . 100.00 16 100.00 100.00 7.79e-01 . . . . 19829 1 2 no PDB 2MLO . "Human Ccr2 Membrane-proximal C-terminal Region (pro-c) In A Membrane Bound Form" . . . . . 100.00 16 100.00 100.00 7.79e-01 . . . . 19829 1 3 no PDB 2MLQ . "Human Ccr2 Membrane-proximal C-terminal Region (pro-c) In A Frount Bound Form" . . . . . 100.00 16 100.00 100.00 7.79e-01 . . . . 19829 1 4 no DBJ BAA06253 . "monocyte chemoattractant protein 1 receptor [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 5 no DBJ BAD08648 . "chemokine (C-C motif) receptor 2 [Sus scrofa]" . . . . . 93.75 373 100.00 100.00 4.34e+00 . . . . 19829 1 6 no DBJ BAD08655 . "chemokine (C-C motif) receptor 2 [Sus scrofa]" . . . . . 93.75 373 100.00 100.00 4.34e+00 . . . . 19829 1 7 no DBJ BAD12134 . "chemokine C-C motif receptor 2 [Sus scrofa]" . . . . . 93.75 373 100.00 100.00 4.34e+00 . . . . 19829 1 8 no DBJ BAF85374 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 9 no EMBL CAA64835 . "MCP-1 receptor [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 5.43e-01 . . . . 19829 1 10 no GB AAA19120 . "MCP-1 receptor [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 11 no GB AAB57792 . "ccr2b [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 12 no GB AAC51636 . "monocyte chemoattractant protein 1 receptor [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 13 no GB AAH95540 . "Chemokine (C-C motif) receptor 2 [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 14 no GB ACN78985 . "C-C chemokine receptor 2 transcript variant 2, partial [Pan troglodytes troglodytes]" . . . . . 100.00 365 100.00 100.00 1.52e+00 . . . . 19829 1 15 no REF NP_001001619 . "C-C chemokine receptor type 2 [Sus scrofa]" . . . . . 93.75 373 100.00 100.00 4.34e+00 . . . . 19829 1 16 no REF NP_001116868 . "C-C chemokine receptor type 2 isoform B [Homo sapiens]" . . . . . 100.00 360 100.00 100.00 1.37e+00 . . . . 19829 1 17 no REF XP_002832824 . "PREDICTED: C-C chemokine receptor type 2 isoform X1 [Pongo abelii]" . . . . . 100.00 360 100.00 100.00 1.39e+00 . . . . 19829 1 18 no REF XP_003483213 . "PREDICTED: C-C chemokine receptor type 2-like [Sus scrofa]" . . . . . 93.75 373 100.00 100.00 4.34e+00 . . . . 19829 1 19 no REF XP_003926313 . "PREDICTED: C-C chemokine receptor type 2 [Saimiri boliviensis boliviensis]" . . . . . 93.75 359 100.00 100.00 5.42e+00 . . . . 19829 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CCR2 . 19829 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 1 GLU . 19829 1 2 2 LYS . 19829 1 3 3 PHE . 19829 1 4 4 ARG . 19829 1 5 5 ARG . 19829 1 6 6 TYR . 19829 1 7 7 LEU . 19829 1 8 8 SER . 19829 1 9 9 VAL . 19829 1 10 10 PHE . 19829 1 11 11 PHE . 19829 1 12 12 ARG . 19829 1 13 13 LYS . 19829 1 14 14 HIS . 19829 1 15 15 ILE . 19829 1 16 16 THR . 19829 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 . GLU 1 1 19829 1 . LYS 2 2 19829 1 . PHE 3 3 19829 1 . ARG 4 4 19829 1 . ARG 5 5 19829 1 . TYR 6 6 19829 1 . LEU 7 7 19829 1 . SER 8 8 19829 1 . VAL 9 9 19829 1 . PHE 10 10 19829 1 . PHE 11 11 19829 1 . ARG 12 12 19829 1 . LYS 13 13 19829 1 . HIS 14 14 19829 1 . ILE 15 15 19829 1 . THR 16 16 19829 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 19829 _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 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . 9606 organism . 'HOMO SAPIENS' HUMAN . . Eukaryota Metazoa HOMO SAPIENS . . . . . . . . . . . . . . . . CCR2 . . . . 19829 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 19829 _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 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . 'recombinant technology' 'ESCHERICHIA COLI' . . . ESCHERICHIA COLI . . . . . . . . . . . . . VECTOR . . PTKK19 . . . . . . 19829 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CCR2_Pro-C_15N_FROUNT _Sample.Sf_category sample _Sample.Sf_framecode CCR2_Pro-C_15N_FROUNT _Sample.Entry_ID 19829 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CCR2_Pro-C '[U-100% 15N]' . . 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . 800 . . uM . . . . 19829 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19829 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19829 1 4 FROUNT 'natural abundance' . . . . . . 8 . . uM . . . . 19829 1 5 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19829 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19829 1 stop_ save_ save_CCR2_Pro-C_13C15N_FROUNT _Sample.Sf_category sample _Sample.Sf_framecode CCR2_Pro-C_13C15N_FROUNT _Sample.Entry_ID 19829 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CCR2_Pro-C '[U-100% 13C; U-100% 15N]' . . 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . 800 . . uM . . . . 19829 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19829 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19829 2 4 FROUNT 'natural abundance' . . . . . . 8 . . uM . . . . 19829 2 5 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19829 2 stop_ save_ save_CCR2_Pro-C_13C15N _Sample.Sf_category sample _Sample.Sf_framecode CCR2_Pro-C_13C15N _Sample.Entry_ID 19829 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O, 5% 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 CCR2_Pro-C '[U-100% 13C; U-100% 15N]' . . 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . 200 . . uM . . . . 19829 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19829 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19829 3 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19829 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19829 3 stop_ save_ save_CCR2_Pro-C_13C15N2 _Sample.Sf_category sample _Sample.Sf_framecode CCR2_Pro-C_13C15N2 _Sample.Entry_ID 19829 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CCR2_Pro-C '[U-100% 13C; U-100% 15N]' . . 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . 200 . . uM . . . . 19829 4 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19829 4 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19829 4 4 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19829 4 stop_ save_ save_CCR2_Pro-C_15N2 _Sample.Sf_category sample _Sample.Sf_framecode CCR2_Pro-C_15N2 _Sample.Entry_ID 19829 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CCR2_Pro-C '[U-100% 15N]' . . 1 $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 . . 200 . . uM . . . . 19829 5 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19829 5 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19829 5 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19829 5 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19829 5 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 19829 _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 19829 1 pressure 1 . atm 19829 1 temperature 268.15 . K 19829 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19829 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'GUNTERT, MUMENTHALER' . . 19829 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19829 1 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 19829 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19829 _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 III' . 600 . . . 19829 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 19829 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $CCR2_Pro-C_15N_FROUNT isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $CCR2_Pro-C_13C15N_FROUNT isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $CCR2_Pro-C_13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 4 '3D HNCACB' no . . . . . . . . . . 3 $CCR2_Pro-C_13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $CCR2_Pro-C_13C15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $CCR2_Pro-C_13C15N2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $CCR2_Pro-C_15N2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $CCR2_Pro-C_13C15N2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19829 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 19829 _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 0.0 external indirect 0.25144953 . . . . . . . . . 19829 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 . . . . . . . . . 19829 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.10132912 . . . . . . . . . 19829 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 19829 _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 '3D 1H-15N NOESY' . . . 19829 1 2 '3D 1H-13C NOESY' . . . 19829 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 GLU HA H 1 3.8316 0.003 . 1 . . . A 1 GLU HA . 19829 1 2 . 1 1 1 1 GLU HB2 H 1 1.8676 0.007 . 2 . . . A 1 GLU HB2 . 19829 1 3 . 1 1 1 1 GLU HB3 H 1 1.8676 0.007 . 2 . . . A 1 GLU HB3 . 19829 1 4 . 1 1 1 1 GLU HG2 H 1 2.1006 0.005 . 2 . . . A 1 GLU HG2 . 19829 1 5 . 1 1 1 1 GLU HG3 H 1 2.1006 0.005 . 2 . . . A 1 GLU HG3 . 19829 1 6 . 1 1 1 1 GLU CA C 13 54.605 0.015 . 1 . . . A 1 GLU CA . 19829 1 7 . 1 1 1 1 GLU CB C 13 29.704 0.048 . 1 . . . A 1 GLU CB . 19829 1 8 . 1 1 1 1 GLU CG C 13 34.792 0.058 . 1 . . . A 1 GLU CG . 19829 1 9 . 1 1 2 2 LYS HA H 1 4.1016 0.007 . 1 . . . A 2 LYS HA . 19829 1 10 . 1 1 2 2 LYS HB2 H 1 1.5286 0.019 . 2 . . . A 2 LYS HB2 . 19829 1 11 . 1 1 2 2 LYS HB3 H 1 1.5286 0.019 . 2 . . . A 2 LYS HB3 . 19829 1 12 . 1 1 2 2 LYS HG2 H 1 1.2186 0.015 . 2 . . . A 2 LYS HG2 . 19829 1 13 . 1 1 2 2 LYS HG3 H 1 1.1226 0 . 2 . . . A 2 LYS HG3 . 19829 1 14 . 1 1 2 2 LYS HD2 H 1 1.4936 0.011 . 2 . . . A 2 LYS HD2 . 19829 1 15 . 1 1 2 2 LYS HD3 H 1 1.4936 0.011 . 2 . . . A 2 LYS HD3 . 19829 1 16 . 1 1 2 2 LYS HE2 H 1 2.7756 0.008 . 2 . . . A 2 LYS HE2 . 19829 1 17 . 1 1 2 2 LYS HE3 H 1 2.7756 0.008 . 2 . . . A 2 LYS HE3 . 19829 1 18 . 1 1 2 2 LYS CA C 13 55.784 0 . 1 . . . A 2 LYS CA . 19829 1 19 . 1 1 2 2 LYS CB C 13 32.422 0.052 . 1 . . . A 2 LYS CB . 19829 1 20 . 1 1 2 2 LYS CG C 13 24.113 0.011 . 1 . . . A 2 LYS CG . 19829 1 21 . 1 1 2 2 LYS CD C 13 28.309 0.02 . 1 . . . A 2 LYS CD . 19829 1 22 . 1 1 2 2 LYS CE C 13 41.279 0.015 . 1 . . . A 2 LYS CE . 19829 1 23 . 1 1 3 3 PHE H H 1 8.3036 0.001 . 1 . . . A 3 PHE H . 19829 1 24 . 1 1 3 3 PHE HA H 1 4.3886 0.018 . 1 . . . A 3 PHE HA . 19829 1 25 . 1 1 3 3 PHE HB2 H 1 2.8886 0.011 . 2 . . . A 3 PHE HB2 . 19829 1 26 . 1 1 3 3 PHE HB3 H 1 2.8886 0.011 . 2 . . . A 3 PHE HB3 . 19829 1 27 . 1 1 3 3 PHE HD1 H 1 7.0666 0.016 . 3 . . . A 3 PHE HD1 . 19829 1 28 . 1 1 3 3 PHE HD2 H 1 7.1346 0.003 . 3 . . . A 3 PHE HD2 . 19829 1 29 . 1 1 3 3 PHE CA C 13 57.12 0.016 . 1 . . . A 3 PHE CA . 19829 1 30 . 1 1 3 3 PHE CB C 13 38.819 0 . 1 . . . A 3 PHE CB . 19829 1 31 . 1 1 3 3 PHE N N 15 122.251 0 . 1 . . . A 3 PHE N . 19829 1 32 . 1 1 4 4 ARG H H 1 8.1066 0.001 . 1 . . . A 4 ARG H . 19829 1 33 . 1 1 4 4 ARG HA H 1 4.0216 0.01 . 1 . . . A 4 ARG HA . 19829 1 34 . 1 1 4 4 ARG HB2 H 1 1.4756 0.026 . 2 . . . A 4 ARG HB2 . 19829 1 35 . 1 1 4 4 ARG HB3 H 1 1.4756 0.026 . 2 . . . A 4 ARG HB3 . 19829 1 36 . 1 1 4 4 ARG HD2 H 1 2.9656 0.012 . 2 . . . A 4 ARG HD2 . 19829 1 37 . 1 1 4 4 ARG HD3 H 1 2.9656 0.012 . 2 . . . A 4 ARG HD3 . 19829 1 38 . 1 1 4 4 ARG CA C 13 55.24 0.049 . 1 . . . A 4 ARG CA . 19829 1 39 . 1 1 4 4 ARG CB C 13 30.166 0 . 1 . . . A 4 ARG CB . 19829 1 40 . 1 1 4 4 ARG N N 15 124.46 0 . 1 . . . A 4 ARG N . 19829 1 41 . 1 1 5 5 ARG H H 1 8.1376 0.002 . 1 . . . A 5 ARG H . 19829 1 42 . 1 1 5 5 ARG HA H 1 4.0066 0.012 . 1 . . . A 5 ARG HA . 19829 1 43 . 1 1 5 5 ARG HB2 H 1 1.5596 0.046 . 2 . . . A 5 ARG HB2 . 19829 1 44 . 1 1 5 5 ARG HB3 H 1 1.5596 0.046 . 2 . . . A 5 ARG HB3 . 19829 1 45 . 1 1 5 5 ARG HG2 H 1 1.3616 0.025 . 2 . . . A 5 ARG HG2 . 19829 1 46 . 1 1 5 5 ARG HG3 H 1 1.3616 0.025 . 2 . . . A 5 ARG HG3 . 19829 1 47 . 1 1 5 5 ARG HD2 H 1 2.9776 0.008 . 2 . . . A 5 ARG HD2 . 19829 1 48 . 1 1 5 5 ARG HD3 H 1 2.9776 0.008 . 2 . . . A 5 ARG HD3 . 19829 1 49 . 1 1 5 5 ARG CB C 13 30.181 0.021 . 1 . . . A 5 ARG CB . 19829 1 50 . 1 1 5 5 ARG CG C 13 26.359 0.028 . 1 . . . A 5 ARG CG . 19829 1 51 . 1 1 5 5 ARG CD C 13 42.466 0.037 . 1 . . . A 5 ARG CD . 19829 1 52 . 1 1 5 5 ARG N N 15 123.055 0 . 1 . . . A 5 ARG N . 19829 1 53 . 1 1 6 6 TYR H H 1 8.1566 0.004 . 1 . . . A 6 TYR H . 19829 1 54 . 1 1 6 6 TYR HA H 1 4.3836 0.018 . 1 . . . A 6 TYR HA . 19829 1 55 . 1 1 6 6 TYR HB2 H 1 2.8326 0.015 . 2 . . . A 6 TYR HB2 . 19829 1 56 . 1 1 6 6 TYR HB3 H 1 2.7456 0.004 . 2 . . . A 6 TYR HB3 . 19829 1 57 . 1 1 6 6 TYR HD1 H 1 6.9256 0.007 . 3 . . . A 6 TYR HD1 . 19829 1 58 . 1 1 6 6 TYR HD2 H 1 6.9256 0.007 . 3 . . . A 6 TYR HD2 . 19829 1 59 . 1 1 6 6 TYR HE1 H 1 6.6176 0.007 . 3 . . . A 6 TYR HE1 . 19829 1 60 . 1 1 6 6 TYR HE2 H 1 6.6176 0.007 . 3 . . . A 6 TYR HE2 . 19829 1 61 . 1 1 6 6 TYR CA C 13 57.103 0.051 . 1 . . . A 6 TYR CA . 19829 1 62 . 1 1 6 6 TYR N N 15 121.633 0 . 1 . . . A 6 TYR N . 19829 1 63 . 1 1 7 7 LEU H H 1 8.0276 0.001 . 1 . . . A 7 LEU H . 19829 1 64 . 1 1 7 7 LEU HA H 1 4.1666 0.02 . 1 . . . A 7 LEU HA . 19829 1 65 . 1 1 7 7 LEU HB2 H 1 1.3546 0.009 . 2 . . . A 7 LEU HB2 . 19829 1 66 . 1 1 7 7 LEU HB3 H 1 1.3596 0.01 . 2 . . . A 7 LEU HB3 . 19829 1 67 . 1 1 7 7 LEU HG H 1 1.3076 0.033 . 1 . . . A 7 LEU HG . 19829 1 68 . 1 1 7 7 LEU HD11 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD11 . 19829 1 69 . 1 1 7 7 LEU HD12 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD12 . 19829 1 70 . 1 1 7 7 LEU HD13 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD13 . 19829 1 71 . 1 1 7 7 LEU HD21 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD21 . 19829 1 72 . 1 1 7 7 LEU HD22 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD22 . 19829 1 73 . 1 1 7 7 LEU HD23 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD23 . 19829 1 74 . 1 1 7 7 LEU CA C 13 54.203 0 . 1 . . . A 7 LEU CA . 19829 1 75 . 1 1 7 7 LEU CG C 13 26.362 0.008 . 1 . . . A 7 LEU CG . 19829 1 76 . 1 1 7 7 LEU CD1 C 13 24.226 0.024 . 1 . . . A 7 LEU CD1 . 19829 1 77 . 1 1 7 7 LEU CD2 C 13 22.754 0.02 . 1 . . . A 7 LEU CD2 . 19829 1 78 . 1 1 7 7 LEU N N 15 124.288 0 . 1 . . . A 7 LEU N . 19829 1 79 . 1 1 8 8 SER H H 1 8.1236 0.002 . 1 . . . A 8 SER H . 19829 1 80 . 1 1 8 8 SER HA H 1 4.2136 0.022 . 1 . . . A 8 SER HA . 19829 1 81 . 1 1 8 8 SER HB2 H 1 3.6886 0.028 . 2 . . . A 8 SER HB2 . 19829 1 82 . 1 1 8 8 SER HB3 H 1 3.6716 0.051 . 2 . . . A 8 SER HB3 . 19829 1 83 . 1 1 8 8 SER CA C 13 57.6 0.026 . 1 . . . A 8 SER CA . 19829 1 84 . 1 1 8 8 SER N N 15 117.094 0 . 1 . . . A 8 SER N . 19829 1 85 . 1 1 9 9 VAL H H 1 7.9576 0.005 . 1 . . . A 9 VAL H . 19829 1 86 . 1 1 9 9 VAL HA H 1 3.8406 0.006 . 1 . . . A 9 VAL HA . 19829 1 87 . 1 1 9 9 VAL HB H 1 1.8196 0.002 . 1 . . . A 9 VAL HB . 19829 1 88 . 1 1 9 9 VAL HG11 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG11 . 19829 1 89 . 1 1 9 9 VAL HG12 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG12 . 19829 1 90 . 1 1 9 9 VAL HG13 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG13 . 19829 1 91 . 1 1 9 9 VAL HG21 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG21 . 19829 1 92 . 1 1 9 9 VAL HG22 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG22 . 19829 1 93 . 1 1 9 9 VAL HG23 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG23 . 19829 1 94 . 1 1 9 9 VAL CA C 13 61.986 0.014 . 1 . . . A 9 VAL CA . 19829 1 95 . 1 1 9 9 VAL CB C 13 31.851 0.023 . 1 . . . A 9 VAL CB . 19829 1 96 . 1 1 9 9 VAL CG1 C 13 20.308 0.016 . 2 . . . A 9 VAL CG1 . 19829 1 97 . 1 1 9 9 VAL CG2 C 13 19.766 0.017 . 2 . . . A 9 VAL CG2 . 19829 1 98 . 1 1 9 9 VAL N N 15 121.58 0 . 1 . . . A 9 VAL N . 19829 1 99 . 1 1 10 10 PHE H H 1 8.0196 0.001 . 1 . . . A 10 PHE H . 19829 1 100 . 1 1 10 10 PHE HA H 1 4.3566 0.005 . 1 . . . A 10 PHE HA . 19829 1 101 . 1 1 10 10 PHE HB2 H 1 2.8146 0.02 . 2 . . . A 10 PHE HB2 . 19829 1 102 . 1 1 10 10 PHE HB3 H 1 2.7346 0 . 2 . . . A 10 PHE HB3 . 19829 1 103 . 1 1 10 10 PHE HD1 H 1 6.9356 0.007 . 3 . . . A 10 PHE HD1 . 19829 1 104 . 1 1 10 10 PHE HD2 H 1 6.9356 0.007 . 3 . . . A 10 PHE HD2 . 19829 1 105 . 1 1 10 10 PHE N N 15 123.076 0 . 1 . . . A 10 PHE N . 19829 1 106 . 1 1 11 11 PHE H H 1 7.9206 0.001 . 1 . . . A 11 PHE H . 19829 1 107 . 1 1 11 11 PHE HA H 1 4.3546 0.003 . 1 . . . A 11 PHE HA . 19829 1 108 . 1 1 11 11 PHE HB2 H 1 2.8906 0.001 . 2 . . . A 11 PHE HB2 . 19829 1 109 . 1 1 11 11 PHE HB3 H 1 2.8006 0.01 . 2 . . . A 11 PHE HB3 . 19829 1 110 . 1 1 11 11 PHE HD1 H 1 7.0586 0.013 . 3 . . . A 11 PHE HD1 . 19829 1 111 . 1 1 11 11 PHE HD2 H 1 7.0586 0.013 . 3 . . . A 11 PHE HD2 . 19829 1 112 . 1 1 11 11 PHE CA C 13 57.157 0.007 . 1 . . . A 11 PHE CA . 19829 1 113 . 1 1 11 11 PHE N N 15 122.15 0 . 1 . . . A 11 PHE N . 19829 1 114 . 1 1 12 12 ARG H H 1 7.9366 0.001 . 1 . . . A 12 ARG H . 19829 1 115 . 1 1 12 12 ARG HA H 1 4.0206 0.017 . 1 . . . A 12 ARG HA . 19829 1 116 . 1 1 12 12 ARG HB2 H 1 1.5146 0.015 . 2 . . . A 12 ARG HB2 . 19829 1 117 . 1 1 12 12 ARG HB3 H 1 1.5146 0.015 . 2 . . . A 12 ARG HB3 . 19829 1 118 . 1 1 12 12 ARG HD2 H 1 2.9766 0.006 . 2 . . . A 12 ARG HD2 . 19829 1 119 . 1 1 12 12 ARG HD3 H 1 2.9766 0.006 . 2 . . . A 12 ARG HD3 . 19829 1 120 . 1 1 12 12 ARG CB C 13 30.049 0 . 1 . . . A 12 ARG CB . 19829 1 121 . 1 1 12 12 ARG N N 15 123.435 0 . 1 . . . A 12 ARG N . 19829 1 122 . 1 1 13 13 LYS H H 1 8.1316 0.003 . 1 . . . A 13 LYS H . 19829 1 123 . 1 1 13 13 LYS HA H 1 4.0096 0.008 . 1 . . . A 13 LYS HA . 19829 1 124 . 1 1 13 13 LYS HB2 H 1 1.5416 0.011 . 2 . . . A 13 LYS HB2 . 19829 1 125 . 1 1 13 13 LYS HB3 H 1 1.5416 0.011 . 2 . . . A 13 LYS HB3 . 19829 1 126 . 1 1 13 13 LYS CA C 13 55.548 0 . 1 . . . A 13 LYS CA . 19829 1 127 . 1 1 13 13 LYS CB C 13 32.423 0 . 1 . . . A 13 LYS CB . 19829 1 128 . 1 1 13 13 LYS N N 15 123.05 0 . 1 . . . A 13 LYS N . 19829 1 129 . 1 1 14 14 HIS H H 1 8.3976 0.001 . 1 . . . A 14 HIS H . 19829 1 130 . 1 1 14 14 HIS HA H 1 4.4966 0.006 . 1 . . . A 14 HIS HA . 19829 1 131 . 1 1 14 14 HIS HB2 H 1 3.0046 0.009 . 2 . . . A 14 HIS HB2 . 19829 1 132 . 1 1 14 14 HIS HB3 H 1 2.9236 0.009 . 2 . . . A 14 HIS HB3 . 19829 1 133 . 1 1 14 14 HIS HD2 H 1 6.9436 0.007 . 1 . . . A 14 HIS HD2 . 19829 1 134 . 1 1 14 14 HIS CA C 13 54.924 0.02 . 1 . . . A 14 HIS CA . 19829 1 135 . 1 1 14 14 HIS CB C 13 29.102 0.01 . 1 . . . A 14 HIS CB . 19829 1 136 . 1 1 14 14 HIS N N 15 121.316 0 . 1 . . . A 14 HIS N . 19829 1 137 . 1 1 15 15 ILE H H 1 8.1506 0.002 . 1 . . . A 15 ILE H . 19829 1 138 . 1 1 15 15 ILE HA H 1 4.0436 0.009 . 1 . . . A 15 ILE HA . 19829 1 139 . 1 1 15 15 ILE HB H 1 1.7006 0.007 . 1 . . . A 15 ILE HB . 19829 1 140 . 1 1 15 15 ILE HG12 H 1 0.9786 0.004 . 2 . . . A 15 ILE HG12 . 19829 1 141 . 1 1 15 15 ILE HG13 H 1 1.2726 0.008 . 2 . . . A 15 ILE HG13 . 19829 1 142 . 1 1 15 15 ILE HG21 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG21 . 19829 1 143 . 1 1 15 15 ILE HG22 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG22 . 19829 1 144 . 1 1 15 15 ILE HG23 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG23 . 19829 1 145 . 1 1 15 15 ILE HD11 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD11 . 19829 1 146 . 1 1 15 15 ILE HD12 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD12 . 19829 1 147 . 1 1 15 15 ILE HD13 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD13 . 19829 1 148 . 1 1 15 15 ILE CA C 13 60.543 0.018 . 1 . . . A 15 ILE CA . 19829 1 149 . 1 1 15 15 ILE CB C 13 38.059 0.026 . 1 . . . A 15 ILE CB . 19829 1 150 . 1 1 15 15 ILE CG1 C 13 26.392 0.06 . 1 . . . A 15 ILE CG1 . 19829 1 151 . 1 1 15 15 ILE CG2 C 13 16.837 0.016 . 1 . . . A 15 ILE CG2 . 19829 1 152 . 1 1 15 15 ILE CD1 C 13 12.102 0.005 . 1 . . . A 15 ILE CD1 . 19829 1 153 . 1 1 15 15 ILE N N 15 124.029 0 . 1 . . . A 15 ILE N . 19829 1 154 . 1 1 16 16 THR H H 1 7.6786 0.002 . 1 . . . A 16 THR H . 19829 1 155 . 1 1 16 16 THR HA H 1 3.9466 0.003 . 1 . . . A 16 THR HA . 19829 1 156 . 1 1 16 16 THR HB H 1 4.0226 0.004 . 1 . . . A 16 THR HB . 19829 1 157 . 1 1 16 16 THR HG21 H 1 0.9836 0.005 . 1 . . . A 16 THR HG21 . 19829 1 158 . 1 1 16 16 THR HG22 H 1 0.9836 0.005 . 1 . . . A 16 THR HG22 . 19829 1 159 . 1 1 16 16 THR HG23 H 1 0.9836 0.005 . 1 . . . A 16 THR HG23 . 19829 1 160 . 1 1 16 16 THR CA C 13 62.74 0.005 . 1 . . . A 16 THR CA . 19829 1 161 . 1 1 16 16 THR CB C 13 69.835 0 . 1 . . . A 16 THR CB . 19829 1 162 . 1 1 16 16 THR CG2 C 13 21.353 0.009 . 1 . . . A 16 THR CG2 . 19829 1 163 . 1 1 16 16 THR N N 15 114.813 0 . 1 . . . A 16 THR N . 19829 1 stop_ save_