data_4686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4686 _Entry.Title ; The Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-10 _Entry.Accession_date 2000-03-10 _Entry.Last_release_date 2000-06-16 _Entry.Original_release_date 2000-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 David Keizer . W . 4686 2 Matthew Crump . P . 4686 3 'Tae Woo' Lee . . . 4686 4 Carolyn Slupsky . M . 4686 5 Ian Clark-Lewis . . . 4686 6 Brian Sykes . D . 4686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4686 coupling_constants 1 4686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 431 4686 'coupling constants' 54 4686 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 . . 2000-06-16 2000-03-10 original author . 4686 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4686 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20281327 _Citation.DOI . _Citation.PubMed_ID 10821677 _Citation.Full_citation . _Citation.Title ; Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 39 _Citation.Journal_issue 20 _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 6053 _Citation.Page_last 6059 _Citation.Year 2000 _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 David Keizer . W . 4686 1 2 Matthew Crump . P . 4686 1 3 'Tae Woo' Lee . . . 4686 1 4 Carolyn Slupsky . M . 4686 1 5 Ian Clark-Lewis . . . 4686 1 6 Brian Sykes . D . 4686 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID chemokine 4686 1 I-309 4686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_I-309 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_I-309 _Assembly.Entry_ID 4686 _Assembly.ID 1 _Assembly.Name I-309 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4686 1 stop_ 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 'I309 monomer' 1 $I-309 . . . native . . . . . 4686 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 4686 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 4686 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 69 69 SG . . . . . . . . . . 4686 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1EL0 . 'A Chain A, Solution Structure Of The Human Cc Chemokine, I-309' . . . . 4686 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID I-309 abbreviation 4686 1 I-309 system 4686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_I-309 _Entity.Sf_category entity _Entity.Sf_framecode I-309 _Entity.Entry_ID 4686 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human I-309 chemokine' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SKSMQVPFSRCCFSFAEQEI PLRAILCYRNTSSICSNEGL IFKLKRGKEACALDTVGWVQ RHRKMLRHCPSKRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-17 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 1EL0 . "Solution Structure Of The Human Cc Chemokine, I-309" . . . . . 100.00 74 100.00 100.00 2.96e-46 . . . . 4686 1 2 no PDB 4OIJ . "X-ray Crystal Structure Of Racemic Non-glycosylated Chemokine Ser-ccl1" . . . . . 100.00 74 100.00 100.00 2.96e-46 . . . . 4686 1 3 no PDB 4OIK . "(quasi-)racemic X-ray Crystal Structure Of Glycosylated Chemokine Ser- Ccl1" . . . . . 100.00 74 100.00 100.00 2.96e-46 . . . . 4686 1 4 no DBJ BAG35116 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 5 no DBJ BAI46931 . "chemokine (C-C motif) ligand 1 [synthetic construct]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 6 no GB AAA52705 . "secreted protein I-309 [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 7 no GB AAA61196 . "secreted protein I-309 [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 8 no GB AAI05074 . "Small inducible cytokine A1, precursor [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 9 no GB AAI05076 . "Small inducible cytokine A1, precursor [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 10 no GB AAI11915 . "CCL1 protein, partial [synthetic construct]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 11 no REF NP_002972 . "C-C motif chemokine 1 precursor [Homo sapiens]" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 12 no REF XP_003315573 . "PREDICTED: LOW QUALITY PROTEIN: C-C motif chemokine 1 [Pan troglodytes]" . . . . . 100.00 96 97.30 97.30 3.83e-44 . . . . 4686 1 13 no REF XP_003818051 . "PREDICTED: C-C motif chemokine 1 [Pan paniscus]" . . . . . 100.00 96 98.65 98.65 3.07e-45 . . . . 4686 1 14 no REF XP_004041993 . "PREDICTED: c-C motif chemokine 1 [Gorilla gorilla gorilla]" . . . . . 100.00 96 97.30 97.30 1.67e-44 . . . . 4686 1 15 no SP P22362 . "RecName: Full=C-C motif chemokine 1; AltName: Full=Small-inducible cytokine A1; AltName: Full=T lymphocyte-secreted protein I-3" . . . . . 100.00 96 100.00 100.00 2.18e-46 . . . . 4686 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Human I-309 chemokine' common 4686 1 I-309 abbreviation 4686 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 . SER . 4686 1 2 . LYS . 4686 1 3 . SER . 4686 1 4 . MET . 4686 1 5 . GLN . 4686 1 6 . VAL . 4686 1 7 . PRO . 4686 1 8 . PHE . 4686 1 9 . SER . 4686 1 10 . ARG . 4686 1 11 . CYS . 4686 1 12 . CYS . 4686 1 13 . PHE . 4686 1 14 . SER . 4686 1 15 . PHE . 4686 1 16 . ALA . 4686 1 17 . GLU . 4686 1 18 . GLN . 4686 1 19 . GLU . 4686 1 20 . ILE . 4686 1 21 . PRO . 4686 1 22 . LEU . 4686 1 23 . ARG . 4686 1 24 . ALA . 4686 1 25 . ILE . 4686 1 26 . LEU . 4686 1 27 . CYS . 4686 1 28 . TYR . 4686 1 29 . ARG . 4686 1 30 . ASN . 4686 1 31 . THR . 4686 1 32 . SER . 4686 1 33 . SER . 4686 1 34 . ILE . 4686 1 35 . CYS . 4686 1 36 . SER . 4686 1 37 . ASN . 4686 1 38 . GLU . 4686 1 39 . GLY . 4686 1 40 . LEU . 4686 1 41 . ILE . 4686 1 42 . PHE . 4686 1 43 . LYS . 4686 1 44 . LEU . 4686 1 45 . LYS . 4686 1 46 . ARG . 4686 1 47 . GLY . 4686 1 48 . LYS . 4686 1 49 . GLU . 4686 1 50 . ALA . 4686 1 51 . CYS . 4686 1 52 . ALA . 4686 1 53 . LEU . 4686 1 54 . ASP . 4686 1 55 . THR . 4686 1 56 . VAL . 4686 1 57 . GLY . 4686 1 58 . TRP . 4686 1 59 . VAL . 4686 1 60 . GLN . 4686 1 61 . ARG . 4686 1 62 . HIS . 4686 1 63 . ARG . 4686 1 64 . LYS . 4686 1 65 . MET . 4686 1 66 . LEU . 4686 1 67 . ARG . 4686 1 68 . HIS . 4686 1 69 . CYS . 4686 1 70 . PRO . 4686 1 71 . SER . 4686 1 72 . LYS . 4686 1 73 . ARG . 4686 1 74 . LYS . 4686 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 . SER 1 1 4686 1 . LYS 2 2 4686 1 . SER 3 3 4686 1 . MET 4 4 4686 1 . GLN 5 5 4686 1 . VAL 6 6 4686 1 . PRO 7 7 4686 1 . PHE 8 8 4686 1 . SER 9 9 4686 1 . ARG 10 10 4686 1 . CYS 11 11 4686 1 . CYS 12 12 4686 1 . PHE 13 13 4686 1 . SER 14 14 4686 1 . PHE 15 15 4686 1 . ALA 16 16 4686 1 . GLU 17 17 4686 1 . GLN 18 18 4686 1 . GLU 19 19 4686 1 . ILE 20 20 4686 1 . PRO 21 21 4686 1 . LEU 22 22 4686 1 . ARG 23 23 4686 1 . ALA 24 24 4686 1 . ILE 25 25 4686 1 . LEU 26 26 4686 1 . CYS 27 27 4686 1 . TYR 28 28 4686 1 . ARG 29 29 4686 1 . ASN 30 30 4686 1 . THR 31 31 4686 1 . SER 32 32 4686 1 . SER 33 33 4686 1 . ILE 34 34 4686 1 . CYS 35 35 4686 1 . SER 36 36 4686 1 . ASN 37 37 4686 1 . GLU 38 38 4686 1 . GLY 39 39 4686 1 . LEU 40 40 4686 1 . ILE 41 41 4686 1 . PHE 42 42 4686 1 . LYS 43 43 4686 1 . LEU 44 44 4686 1 . LYS 45 45 4686 1 . ARG 46 46 4686 1 . GLY 47 47 4686 1 . LYS 48 48 4686 1 . GLU 49 49 4686 1 . ALA 50 50 4686 1 . CYS 51 51 4686 1 . ALA 52 52 4686 1 . LEU 53 53 4686 1 . ASP 54 54 4686 1 . THR 55 55 4686 1 . VAL 56 56 4686 1 . GLY 57 57 4686 1 . TRP 58 58 4686 1 . VAL 59 59 4686 1 . GLN 60 60 4686 1 . ARG 61 61 4686 1 . HIS 62 62 4686 1 . ARG 63 63 4686 1 . LYS 64 64 4686 1 . MET 65 65 4686 1 . LEU 66 66 4686 1 . ARG 67 67 4686 1 . HIS 68 68 4686 1 . CYS 69 69 4686 1 . PRO 70 70 4686 1 . SER 71 71 4686 1 . LYS 72 72 4686 1 . ARG 73 73 4686 1 . LYS 74 74 4686 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 4686 _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 $I-309 . 9606 organism . 'Homo Sapien' human . . Eukaryota Metazoa Homo Sapien . . . . . . . . . . . . . . . . . . . . . 4686 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 4686 _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 $I-309 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4686 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Human I-309 chemokine' . . . 1 $I-309 . . 2.2 . . mM . . . . 4686 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-con_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-con_1 _Sample_condition_list.Entry_ID 4686 _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 5.0 0.1 pH 4686 1 temperature 303 0.5 K 4686 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 4686 _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* 5.05 0.1 pH 4686 2 temperature 303 0.5 K 4686 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4686 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 4686 _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 unknown unknown . 0 'spectrometer information not available' . . 4686 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 4686 _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 . . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4686 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4686 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4686 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4686 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-con_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4686 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 LYS H H 1 8.29 0.02 . 1 . . . . . . . . 4686 1 2 . 1 1 2 2 LYS HA H 1 4.42 0.02 . 1 . . . . . . . . 4686 1 3 . 1 1 2 2 LYS HB2 H 1 2.11 0.02 . 2 . . . . . . . . 4686 1 4 . 1 1 2 2 LYS HB3 H 1 2.37 0.02 . 2 . . . . . . . . 4686 1 5 . 1 1 2 2 LYS HG3 H 1 2.00 0.02 . 2 . . . . . . . . 4686 1 6 . 1 1 3 3 SER H H 1 8.55 0.02 . 1 . . . . . . . . 4686 1 7 . 1 1 3 3 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 4686 1 8 . 1 1 3 3 SER HB3 H 1 3.83 0.02 . 2 . . . . . . . . 4686 1 9 . 1 1 4 4 MET H H 1 8.42 0.02 . 1 . . . . . . . . 4686 1 10 . 1 1 4 4 MET HA H 1 4.51 0.02 . 1 . . . . . . . . 4686 1 11 . 1 1 4 4 MET HB2 H 1 1.99 0.02 . 2 . . . . . . . . 4686 1 12 . 1 1 4 4 MET HB3 H 1 2.09 0.02 . 2 . . . . . . . . 4686 1 13 . 1 1 4 4 MET HG2 H 1 2.53 0.02 . 2 . . . . . . . . 4686 1 14 . 1 1 4 4 MET HG3 H 1 2.56 0.02 . 2 . . . . . . . . 4686 1 15 . 1 1 5 5 GLN H H 1 8.29 0.02 . 1 . . . . . . . . 4686 1 16 . 1 1 5 5 GLN HA H 1 4.49 0.02 . 1 . . . . . . . . 4686 1 17 . 1 1 5 5 GLN HB3 H 1 3.80 0.02 . 2 . . . . . . . . 4686 1 18 . 1 1 6 6 VAL H H 1 8.19 0.02 . 1 . . . . . . . . 4686 1 19 . 1 1 6 6 VAL HA H 1 4.40 0.02 . 1 . . . . . . . . 4686 1 20 . 1 1 6 6 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 4686 1 21 . 1 1 6 6 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . 4686 1 22 . 1 1 6 6 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . 4686 1 23 . 1 1 6 6 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . 4686 1 24 . 1 1 6 6 VAL HG21 H 1 0.92 0.02 . 2 . . . . . . . . 4686 1 25 . 1 1 6 6 VAL HG22 H 1 0.92 0.02 . 2 . . . . . . . . 4686 1 26 . 1 1 6 6 VAL HG23 H 1 0.92 0.02 . 2 . . . . . . . . 4686 1 27 . 1 1 7 7 PRO HA H 1 4.38 0.02 . 1 . . . . . . . . 4686 1 28 . 1 1 7 7 PRO HB2 H 1 1.83 0.02 . 2 . . . . . . . . 4686 1 29 . 1 1 7 7 PRO HB3 H 1 2.21 0.02 . 2 . . . . . . . . 4686 1 30 . 1 1 7 7 PRO HG3 H 1 1.96 0.02 . 2 . . . . . . . . 4686 1 31 . 1 1 7 7 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 4686 1 32 . 1 1 7 7 PRO HD3 H 1 3.83 0.02 . 2 . . . . . . . . 4686 1 33 . 1 1 8 8 PHE H H 1 8.19 0.02 . 1 . . . . . . . . 4686 1 34 . 1 1 8 8 PHE HA H 1 4.56 0.02 . 1 . . . . . . . . 4686 1 35 . 1 1 8 8 PHE HB3 H 1 3.11 0.02 . 2 . . . . . . . . 4686 1 36 . 1 1 8 8 PHE HD1 H 1 7.25 0.02 . 3 . . . . . . . . 4686 1 37 . 1 1 8 8 PHE HE1 H 1 7.33 0.02 . 3 . . . . . . . . 4686 1 38 . 1 1 8 8 PHE HZ H 1 7.28 0.02 . 1 . . . . . . . . 4686 1 39 . 1 1 9 9 SER H H 1 8.12 0.02 . 1 . . . . . . . . 4686 1 40 . 1 1 9 9 SER HA H 1 4.39 0.02 . 1 . . . . . . . . 4686 1 41 . 1 1 9 9 SER HB3 H 1 3.83 0.02 . 2 . . . . . . . . 4686 1 42 . 1 1 10 10 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 4686 1 43 . 1 1 10 10 ARG HA H 1 4.42 0.02 . 1 . . . . . . . . 4686 1 44 . 1 1 10 10 ARG HB2 H 1 1.78 0.02 . 2 . . . . . . . . 4686 1 45 . 1 1 10 10 ARG HB3 H 1 1.89 0.02 . 2 . . . . . . . . 4686 1 46 . 1 1 10 10 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . 4686 1 47 . 1 1 10 10 ARG HD2 H 1 3.19 0.02 . 2 . . . . . . . . 4686 1 48 . 1 1 10 10 ARG HD3 H 1 3.23 0.02 . 2 . . . . . . . . 4686 1 49 . 1 1 10 10 ARG HE H 1 6.39 0.02 . 1 . . . . . . . . 4686 1 50 . 1 1 11 11 CYS H H 1 8.11 0.02 . 1 . . . . . . . . 4686 1 51 . 1 1 11 11 CYS HA H 1 4.97 0.02 . 1 . . . . . . . . 4686 1 52 . 1 1 11 11 CYS HB2 H 1 2.53 0.02 . 1 . . . . . . . . 4686 1 53 . 1 1 11 11 CYS HB3 H 1 3.11 0.02 . 1 . . . . . . . . 4686 1 54 . 1 1 12 12 CYS H H 1 8.53 0.02 . 1 . . . . . . . . 4686 1 55 . 1 1 12 12 CYS HA H 1 4.54 0.02 . 1 . . . . . . . . 4686 1 56 . 1 1 12 12 CYS HB2 H 1 2.36 0.02 . 2 . . . . . . . . 4686 1 57 . 1 1 12 12 CYS HB3 H 1 2.75 0.02 . 2 . . . . . . . . 4686 1 58 . 1 1 13 13 PHE H H 1 8.74 0.02 . 1 . . . . . . . . 4686 1 59 . 1 1 13 13 PHE HA H 1 4.50 0.02 . 1 . . . . . . . . 4686 1 60 . 1 1 13 13 PHE HB2 H 1 2.83 0.02 . 2 . . . . . . . . 4686 1 61 . 1 1 13 13 PHE HB3 H 1 3.24 0.02 . 2 . . . . . . . . 4686 1 62 . 1 1 13 13 PHE HD1 H 1 7.24 0.02 . 3 . . . . . . . . 4686 1 63 . 1 1 14 14 SER H H 1 7.38 0.02 . 1 . . . . . . . . 4686 1 64 . 1 1 14 14 SER HA H 1 4.46 0.02 . 1 . . . . . . . . 4686 1 65 . 1 1 14 14 SER HB3 H 1 3.77 0.02 . 2 . . . . . . . . 4686 1 66 . 1 1 15 15 PHE H H 1 8.47 0.02 . 1 . . . . . . . . 4686 1 67 . 1 1 15 15 PHE HA H 1 4.74 0.02 . 1 . . . . . . . . 4686 1 68 . 1 1 15 15 PHE HB2 H 1 3.20 0.02 . 2 . . . . . . . . 4686 1 69 . 1 1 15 15 PHE HB3 H 1 2.82 0.02 . 2 . . . . . . . . 4686 1 70 . 1 1 15 15 PHE HD1 H 1 6.98 0.02 . 3 . . . . . . . . 4686 1 71 . 1 1 15 15 PHE HE1 H 1 7.05 0.02 . 3 . . . . . . . . 4686 1 72 . 1 1 15 15 PHE HZ H 1 7.01 0.02 . 1 . . . . . . . . 4686 1 73 . 1 1 16 16 ALA H H 1 9.00 0.02 . 1 . . . . . . . . 4686 1 74 . 1 1 16 16 ALA HA H 1 4.50 0.02 . 1 . . . . . . . . 4686 1 75 . 1 1 16 16 ALA HB1 H 1 1.73 0.02 . 1 . . . . . . . . 4686 1 76 . 1 1 16 16 ALA HB2 H 1 1.73 0.02 . 1 . . . . . . . . 4686 1 77 . 1 1 16 16 ALA HB3 H 1 1.73 0.02 . 1 . . . . . . . . 4686 1 78 . 1 1 17 17 GLU H H 1 8.78 0.02 . 1 . . . . . . . . 4686 1 79 . 1 1 17 17 GLU HA H 1 4.51 0.02 . 1 . . . . . . . . 4686 1 80 . 1 1 17 17 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . 4686 1 81 . 1 1 17 17 GLU HB3 H 1 2.25 0.02 . 2 . . . . . . . . 4686 1 82 . 1 1 17 17 GLU HG2 H 1 2.40 0.02 . 2 . . . . . . . . 4686 1 83 . 1 1 17 17 GLU HG3 H 1 2.51 0.02 . 2 . . . . . . . . 4686 1 84 . 1 1 18 18 GLN H H 1 7.82 0.02 . 1 . . . . . . . . 4686 1 85 . 1 1 18 18 GLN HA H 1 4.36 0.02 . 1 . . . . . . . . 4686 1 86 . 1 1 18 18 GLN HB2 H 1 1.87 0.02 . 2 . . . . . . . . 4686 1 87 . 1 1 18 18 GLN HB3 H 1 1.96 0.02 . 2 . . . . . . . . 4686 1 88 . 1 1 18 18 GLN HG3 H 1 2.30 0.02 . 2 . . . . . . . . 4686 1 89 . 1 1 19 19 GLU HA H 1 1.77 0.02 . 1 . . . . . . . . 4686 1 90 . 1 1 19 19 GLU HB3 H 1 0.84 0.02 . 2 . . . . . . . . 4686 1 91 . 1 1 20 20 ILE HA H 1 4.48 0.02 . 1 . . . . . . . . 4686 1 92 . 1 1 20 20 ILE HB H 1 1.57 0.02 . 2 . . . . . . . . 4686 1 93 . 1 1 20 20 ILE HG12 H 1 1.38 0.02 . 1 . . . . . . . . 4686 1 94 . 1 1 20 20 ILE HG13 H 1 1.38 0.02 . 1 . . . . . . . . 4686 1 95 . 1 1 20 20 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . 4686 1 96 . 1 1 20 20 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . 4686 1 97 . 1 1 20 20 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . 4686 1 98 . 1 1 20 20 ILE HD11 H 1 0.65 0.02 . 1 . . . . . . . . 4686 1 99 . 1 1 20 20 ILE HD12 H 1 0.65 0.02 . 1 . . . . . . . . 4686 1 100 . 1 1 20 20 ILE HD13 H 1 0.65 0.02 . 1 . . . . . . . . 4686 1 101 . 1 1 21 21 PRO HA H 1 4.31 0.02 . 1 . . . . . . . . 4686 1 102 . 1 1 21 21 PRO HB2 H 1 2.17 0.02 . 2 . . . . . . . . 4686 1 103 . 1 1 21 21 PRO HB3 H 1 2.26 0.02 . 2 . . . . . . . . 4686 1 104 . 1 1 21 21 PRO HG2 H 1 1.90 0.02 . 2 . . . . . . . . 4686 1 105 . 1 1 21 21 PRO HG3 H 1 2.02 0.02 . 2 . . . . . . . . 4686 1 106 . 1 1 21 21 PRO HD2 H 1 3.48 0.02 . 2 . . . . . . . . 4686 1 107 . 1 1 21 21 PRO HD3 H 1 3.75 0.02 . 2 . . . . . . . . 4686 1 108 . 1 1 22 22 LEU H H 1 8.47 0.02 . 1 . . . . . . . . 4686 1 109 . 1 1 22 22 LEU HA H 1 3.39 0.02 . 1 . . . . . . . . 4686 1 110 . 1 1 22 22 LEU HB2 H 1 1.49 0.02 . 1 . . . . . . . . 4686 1 111 . 1 1 22 22 LEU HB3 H 1 0.99 0.02 . 1 . . . . . . . . 4686 1 112 . 1 1 22 22 LEU HG H 1 1.29 0.02 . 1 . . . . . . . . 4686 1 113 . 1 1 22 22 LEU HD11 H 1 0.55 0.02 . 2 . . . . . . . . 4686 1 114 . 1 1 22 22 LEU HD12 H 1 0.55 0.02 . 2 . . . . . . . . 4686 1 115 . 1 1 22 22 LEU HD13 H 1 0.55 0.02 . 2 . . . . . . . . 4686 1 116 . 1 1 22 22 LEU HD21 H 1 0.71 0.02 . 2 . . . . . . . . 4686 1 117 . 1 1 22 22 LEU HD22 H 1 0.71 0.02 . 2 . . . . . . . . 4686 1 118 . 1 1 22 22 LEU HD23 H 1 0.71 0.02 . 2 . . . . . . . . 4686 1 119 . 1 1 23 23 ARG H H 1 8.29 0.02 . 1 . . . . . . . . 4686 1 120 . 1 1 23 23 ARG HA H 1 4.34 0.02 . 1 . . . . . . . . 4686 1 121 . 1 1 23 23 ARG HB2 H 1 1.73 0.02 . 2 . . . . . . . . 4686 1 122 . 1 1 23 23 ARG HB3 H 1 1.82 0.02 . 2 . . . . . . . . 4686 1 123 . 1 1 23 23 ARG HG3 H 1 1.41 0.02 . 2 . . . . . . . . 4686 1 124 . 1 1 23 23 ARG HD3 H 1 2.99 0.02 . 2 . . . . . . . . 4686 1 125 . 1 1 24 24 ALA H H 1 7.84 0.02 . 1 . . . . . . . . 4686 1 126 . 1 1 24 24 ALA HA H 1 4.41 0.02 . 1 . . . . . . . . 4686 1 127 . 1 1 24 24 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . 4686 1 128 . 1 1 24 24 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . 4686 1 129 . 1 1 24 24 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . 4686 1 130 . 1 1 25 25 ILE H H 1 7.79 0.02 . 1 . . . . . . . . 4686 1 131 . 1 1 25 25 ILE HA H 1 4.09 0.02 . 1 . . . . . . . . 4686 1 132 . 1 1 25 25 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 4686 1 133 . 1 1 25 25 ILE HG12 H 1 0.40 0.02 . 2 . . . . . . . . 4686 1 134 . 1 1 25 25 ILE HG13 H 1 1.73 0.02 . 2 . . . . . . . . 4686 1 135 . 1 1 25 25 ILE HG21 H 1 1.02 0.02 . 1 . . . . . . . . 4686 1 136 . 1 1 25 25 ILE HG22 H 1 1.02 0.02 . 1 . . . . . . . . 4686 1 137 . 1 1 25 25 ILE HG23 H 1 1.02 0.02 . 1 . . . . . . . . 4686 1 138 . 1 1 25 25 ILE HD11 H 1 0.25 0.02 . 1 . . . . . . . . 4686 1 139 . 1 1 25 25 ILE HD12 H 1 0.25 0.02 . 1 . . . . . . . . 4686 1 140 . 1 1 25 25 ILE HD13 H 1 0.25 0.02 . 1 . . . . . . . . 4686 1 141 . 1 1 26 26 LEU H H 1 9.49 0.02 . 1 . . . . . . . . 4686 1 142 . 1 1 26 26 LEU HA H 1 4.36 0.02 . 1 . . . . . . . . 4686 1 143 . 1 1 26 26 LEU HB2 H 1 1.39 0.02 . 2 . . . . . . . . 4686 1 144 . 1 1 26 26 LEU HB3 H 1 1.70 0.02 . 2 . . . . . . . . 4686 1 145 . 1 1 26 26 LEU HG H 1 1.49 0.02 . 1 . . . . . . . . 4686 1 146 . 1 1 26 26 LEU HD11 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 147 . 1 1 26 26 LEU HD12 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 148 . 1 1 26 26 LEU HD13 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 149 . 1 1 26 26 LEU HD21 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 150 . 1 1 26 26 LEU HD22 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 151 . 1 1 26 26 LEU HD23 H 1 0.92 0.02 . 1 . . . . . . . . 4686 1 152 . 1 1 27 27 CYS H H 1 8.01 0.02 . 1 . . . . . . . . 4686 1 153 . 1 1 27 27 CYS HA H 1 5.12 0.02 . 1 . . . . . . . . 4686 1 154 . 1 1 27 27 CYS HB2 H 1 3.25 0.02 . 2 . . . . . . . . 4686 1 155 . 1 1 27 27 CYS HB3 H 1 3.67 0.02 . 2 . . . . . . . . 4686 1 156 . 1 1 28 28 TYR H H 1 8.39 0.02 . 1 . . . . . . . . 4686 1 157 . 1 1 28 28 TYR HA H 1 6.12 0.02 . 1 . . . . . . . . 4686 1 158 . 1 1 28 28 TYR HB2 H 1 2.72 0.02 . 2 . . . . . . . . 4686 1 159 . 1 1 28 28 TYR HB3 H 1 2.83 0.02 . 2 . . . . . . . . 4686 1 160 . 1 1 28 28 TYR HD1 H 1 6.67 0.02 . 3 . . . . . . . . 4686 1 161 . 1 1 28 28 TYR HE1 H 1 6.70 0.02 . 3 . . . . . . . . 4686 1 162 . 1 1 29 29 ARG H H 1 9.32 0.02 . 1 . . . . . . . . 4686 1 163 . 1 1 29 29 ARG HA H 1 4.36 0.02 . 1 . . . . . . . . 4686 1 164 . 1 1 29 29 ARG HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4686 1 165 . 1 1 29 29 ARG HG2 H 1 1.37 0.02 . 2 . . . . . . . . 4686 1 166 . 1 1 29 29 ARG HG3 H 1 1.49 0.02 . 2 . . . . . . . . 4686 1 167 . 1 1 29 29 ARG HD3 H 1 3.09 0.02 . 2 . . . . . . . . 4686 1 168 . 1 1 30 30 ASN H H 1 8.71 0.02 . 1 . . . . . . . . 4686 1 169 . 1 1 30 30 ASN HA H 1 5.18 0.02 . 1 . . . . . . . . 4686 1 170 . 1 1 30 30 ASN HB2 H 1 2.66 0.02 . 2 . . . . . . . . 4686 1 171 . 1 1 30 30 ASN HB3 H 1 3.14 0.02 . 2 . . . . . . . . 4686 1 172 . 1 1 31 31 THR H H 1 8.04 0.02 . 1 . . . . . . . . 4686 1 173 . 1 1 31 31 THR HA H 1 4.39 0.02 . 1 . . . . . . . . 4686 1 174 . 1 1 31 31 THR HB H 1 4.31 0.02 . 2 . . . . . . . . 4686 1 175 . 1 1 31 31 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 4686 1 176 . 1 1 31 31 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 4686 1 177 . 1 1 31 31 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 4686 1 178 . 1 1 32 32 SER H H 1 8.23 0.02 . 1 . . . . . . . . 4686 1 179 . 1 1 32 32 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 4686 1 180 . 1 1 32 32 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . 4686 1 181 . 1 1 32 32 SER HB3 H 1 4.02 0.02 . 2 . . . . . . . . 4686 1 182 . 1 1 33 33 SER H H 1 8.78 0.02 . 1 . . . . . . . . 4686 1 183 . 1 1 33 33 SER HA H 1 4.30 0.02 . 1 . . . . . . . . 4686 1 184 . 1 1 33 33 SER HB3 H 1 4.00 0.02 . 2 . . . . . . . . 4686 1 185 . 1 1 34 34 ILE H H 1 7.32 0.02 . 1 . . . . . . . . 4686 1 186 . 1 1 34 34 ILE HA H 1 4.25 0.02 . 1 . . . . . . . . 4686 1 187 . 1 1 34 34 ILE HB H 1 2.01 0.02 . 1 . . . . . . . . 4686 1 188 . 1 1 34 34 ILE HG12 H 1 1.33 0.02 . 2 . . . . . . . . 4686 1 189 . 1 1 34 34 ILE HG13 H 1 1.23 0.02 . 2 . . . . . . . . 4686 1 190 . 1 1 34 34 ILE HG21 H 1 0.89 0.02 . 1 . . . . . . . . 4686 1 191 . 1 1 34 34 ILE HG22 H 1 0.89 0.02 . 1 . . . . . . . . 4686 1 192 . 1 1 34 34 ILE HG23 H 1 0.89 0.02 . 1 . . . . . . . . 4686 1 193 . 1 1 34 34 ILE HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4686 1 194 . 1 1 34 34 ILE HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4686 1 195 . 1 1 34 34 ILE HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4686 1 196 . 1 1 35 35 CYS H H 1 7.57 0.02 . 1 . . . . . . . . 4686 1 197 . 1 1 35 35 CYS HA H 1 4.60 0.02 . 1 . . . . . . . . 4686 1 198 . 1 1 35 35 CYS HB2 H 1 2.92 0.02 . 1 . . . . . . . . 4686 1 199 . 1 1 35 35 CYS HB3 H 1 3.43 0.02 . 1 . . . . . . . . 4686 1 200 . 1 1 36 36 SER H H 1 8.75 0.02 . 1 . . . . . . . . 4686 1 201 . 1 1 36 36 SER HA H 1 4.23 0.02 . 1 . . . . . . . . 4686 1 202 . 1 1 36 36 SER HB3 H 1 3.95 0.02 . 2 . . . . . . . . 4686 1 203 . 1 1 37 37 ASN H H 1 8.63 0.02 . 1 . . . . . . . . 4686 1 204 . 1 1 37 37 ASN HA H 1 4.82 0.02 . 1 . . . . . . . . 4686 1 205 . 1 1 37 37 ASN HB2 H 1 2.57 0.02 . 2 . . . . . . . . 4686 1 206 . 1 1 37 37 ASN HB3 H 1 2.62 0.02 . 2 . . . . . . . . 4686 1 207 . 1 1 37 37 ASN HD21 H 1 7.58 0.02 . 1 . . . . . . . . 4686 1 208 . 1 1 37 37 ASN HD22 H 1 7.58 0.02 . 1 . . . . . . . . 4686 1 209 . 1 1 38 38 GLU H H 1 7.14 0.02 . 1 . . . . . . . . 4686 1 210 . 1 1 38 38 GLU HA H 1 2.94 0.02 . 1 . . . . . . . . 4686 1 211 . 1 1 38 38 GLU HB2 H 1 1.02 0.02 . 2 . . . . . . . . 4686 1 212 . 1 1 38 38 GLU HB3 H 1 1.36 0.02 . 2 . . . . . . . . 4686 1 213 . 1 1 38 38 GLU HG2 H 1 1.60 0.02 . 2 . . . . . . . . 4686 1 214 . 1 1 38 38 GLU HG3 H 1 1.74 0.02 . 2 . . . . . . . . 4686 1 215 . 1 1 39 39 GLY H H 1 8.27 0.02 . 1 . . . . . . . . 4686 1 216 . 1 1 39 39 GLY HA2 H 1 4.40 0.02 . 2 . . . . . . . . 4686 1 217 . 1 1 39 39 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 4686 1 218 . 1 1 40 40 LEU H H 1 8.95 0.02 . 1 . . . . . . . . 4686 1 219 . 1 1 40 40 LEU HA H 1 4.86 0.02 . 1 . . . . . . . . 4686 1 220 . 1 1 40 40 LEU HB2 H 1 0.90 0.02 . 2 . . . . . . . . 4686 1 221 . 1 1 40 40 LEU HB3 H 1 1.11 0.02 . 2 . . . . . . . . 4686 1 222 . 1 1 40 40 LEU HG H 1 1.26 0.02 . 1 . . . . . . . . 4686 1 223 . 1 1 40 40 LEU HD11 H 1 0.33 0.02 . 2 . . . . . . . . 4686 1 224 . 1 1 40 40 LEU HD12 H 1 0.33 0.02 . 2 . . . . . . . . 4686 1 225 . 1 1 40 40 LEU HD13 H 1 0.33 0.02 . 2 . . . . . . . . 4686 1 226 . 1 1 40 40 LEU HD21 H 1 0.42 0.02 . 2 . . . . . . . . 4686 1 227 . 1 1 40 40 LEU HD22 H 1 0.42 0.02 . 2 . . . . . . . . 4686 1 228 . 1 1 40 40 LEU HD23 H 1 0.42 0.02 . 2 . . . . . . . . 4686 1 229 . 1 1 41 41 ILE H H 1 8.74 0.02 . 1 . . . . . . . . 4686 1 230 . 1 1 41 41 ILE HA H 1 4.41 0.02 . 1 . . . . . . . . 4686 1 231 . 1 1 41 41 ILE HB H 1 1.50 0.02 . 1 . . . . . . . . 4686 1 232 . 1 1 41 41 ILE HG12 H 1 1.22 0.02 . 2 . . . . . . . . 4686 1 233 . 1 1 41 41 ILE HG13 H 1 1.36 0.02 . 2 . . . . . . . . 4686 1 234 . 1 1 41 41 ILE HG21 H 1 0.72 0.02 . 1 . . . . . . . . 4686 1 235 . 1 1 41 41 ILE HG22 H 1 0.72 0.02 . 1 . . . . . . . . 4686 1 236 . 1 1 41 41 ILE HG23 H 1 0.72 0.02 . 1 . . . . . . . . 4686 1 237 . 1 1 41 41 ILE HD11 H 1 0.86 0.02 . 1 . . . . . . . . 4686 1 238 . 1 1 41 41 ILE HD12 H 1 0.86 0.02 . 1 . . . . . . . . 4686 1 239 . 1 1 41 41 ILE HD13 H 1 0.86 0.02 . 1 . . . . . . . . 4686 1 240 . 1 1 42 42 PHE H H 1 9.49 0.02 . 1 . . . . . . . . 4686 1 241 . 1 1 42 42 PHE HA H 1 5.16 0.02 . 1 . . . . . . . . 4686 1 242 . 1 1 42 42 PHE HB2 H 1 3.04 0.02 . 2 . . . . . . . . 4686 1 243 . 1 1 42 42 PHE HD1 H 1 7.23 0.02 . 3 . . . . . . . . 4686 1 244 . 1 1 42 42 PHE HE1 H 1 7.09 0.02 . 3 . . . . . . . . 4686 1 245 . 1 1 42 42 PHE HZ H 1 7.16 0.02 . 1 . . . . . . . . 4686 1 246 . 1 1 43 43 LYS H H 1 8.82 0.02 . 1 . . . . . . . . 4686 1 247 . 1 1 43 43 LYS HA H 1 4.69 0.02 . 1 . . . . . . . . 4686 1 248 . 1 1 43 43 LYS HB3 H 1 2.32 0.02 . 2 . . . . . . . . 4686 1 249 . 1 1 43 43 LYS HG3 H 1 1.78 0.02 . 2 . . . . . . . . 4686 1 250 . 1 1 43 43 LYS HD3 H 1 1.48 0.02 . 2 . . . . . . . . 4686 1 251 . 1 1 44 44 LEU H H 1 8.88 0.02 . 1 . . . . . . . . 4686 1 252 . 1 1 44 44 LEU HA H 1 4.91 0.02 . 1 . . . . . . . . 4686 1 253 . 1 1 44 44 LEU HB3 H 1 1.79 0.02 . 2 . . . . . . . . 4686 1 254 . 1 1 44 44 LEU HD11 H 1 0.81 0.02 . 2 . . . . . . . . 4686 1 255 . 1 1 44 44 LEU HD12 H 1 0.81 0.02 . 2 . . . . . . . . 4686 1 256 . 1 1 44 44 LEU HD13 H 1 0.81 0.02 . 2 . . . . . . . . 4686 1 257 . 1 1 45 45 LYS H H 1 7.68 0.02 . 1 . . . . . . . . 4686 1 258 . 1 1 45 45 LYS HA H 1 4.84 0.02 . 1 . . . . . . . . 4686 1 259 . 1 1 45 45 LYS HB3 H 1 1.77 0.02 . 2 . . . . . . . . 4686 1 260 . 1 1 45 45 LYS HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4686 1 261 . 1 1 46 46 ARG H H 1 8.35 0.02 . 1 . . . . . . . . 4686 1 262 . 1 1 46 46 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 4686 1 263 . 1 1 46 46 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . 4686 1 264 . 1 1 46 46 ARG HG2 H 1 1.86 0.02 . 2 . . . . . . . . 4686 1 265 . 1 1 47 47 GLY H H 1 7.90 0.02 . 1 . . . . . . . . 4686 1 266 . 1 1 47 47 GLY HA2 H 1 3.78 0.02 . 2 . . . . . . . . 4686 1 267 . 1 1 47 47 GLY HA3 H 1 4.34 0.02 . 2 . . . . . . . . 4686 1 268 . 1 1 48 48 LYS H H 1 7.41 0.02 . 1 . . . . . . . . 4686 1 269 . 1 1 48 48 LYS HA H 1 4.48 0.02 . 1 . . . . . . . . 4686 1 270 . 1 1 48 48 LYS HB2 H 1 1.84 0.02 . 2 . . . . . . . . 4686 1 271 . 1 1 48 48 LYS HB3 H 1 1.95 0.02 . 2 . . . . . . . . 4686 1 272 . 1 1 48 48 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . 4686 1 273 . 1 1 48 48 LYS HG3 H 1 1.70 0.02 . 2 . . . . . . . . 4686 1 274 . 1 1 49 49 GLU H H 1 8.23 0.02 . 1 . . . . . . . . 4686 1 275 . 1 1 49 49 GLU HA H 1 5.31 0.02 . 1 . . . . . . . . 4686 1 276 . 1 1 49 49 GLU HB2 H 1 1.90 0.02 . 1 . . . . . . . . 4686 1 277 . 1 1 49 49 GLU HB3 H 1 1.90 0.02 . 1 . . . . . . . . 4686 1 278 . 1 1 49 49 GLU HG3 H 1 2.16 0.02 . 2 . . . . . . . . 4686 1 279 . 1 1 49 49 GLU HG2 H 1 2.36 0.02 . 2 . . . . . . . . 4686 1 280 . 1 1 50 50 ALA H H 1 8.83 0.02 . 1 . . . . . . . . 4686 1 281 . 1 1 50 50 ALA HA H 1 4.85 0.02 . 1 . . . . . . . . 4686 1 282 . 1 1 50 50 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 4686 1 283 . 1 1 50 50 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 4686 1 284 . 1 1 50 50 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 4686 1 285 . 1 1 51 51 CYS H H 1 8.97 0.02 . 1 . . . . . . . . 4686 1 286 . 1 1 51 51 CYS HA H 1 5.69 0.02 . 1 . . . . . . . . 4686 1 287 . 1 1 51 51 CYS HB2 H 1 3.46 0.02 . 1 . . . . . . . . 4686 1 288 . 1 1 51 51 CYS HB3 H 1 2.94 0.02 . 1 . . . . . . . . 4686 1 289 . 1 1 52 52 ALA H H 1 9.19 0.02 . 1 . . . . . . . . 4686 1 290 . 1 1 52 52 ALA HA H 1 4.88 0.02 . 1 . . . . . . . . 4686 1 291 . 1 1 52 52 ALA HB1 H 1 1.33 0.02 . 1 . . . . . . . . 4686 1 292 . 1 1 52 52 ALA HB2 H 1 1.33 0.02 . 1 . . . . . . . . 4686 1 293 . 1 1 52 52 ALA HB3 H 1 1.33 0.02 . 1 . . . . . . . . 4686 1 294 . 1 1 53 53 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 4686 1 295 . 1 1 53 53 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . 4686 1 296 . 1 1 53 53 LEU HB2 H 1 1.26 0.02 . 2 . . . . . . . . 4686 1 297 . 1 1 53 53 LEU HB3 H 1 1.38 0.02 . 2 . . . . . . . . 4686 1 298 . 1 1 53 53 LEU HG H 1 1.08 0.02 . 1 . . . . . . . . 4686 1 299 . 1 1 53 53 LEU HD11 H 1 0.50 0.02 . 2 . . . . . . . . 4686 1 300 . 1 1 53 53 LEU HD12 H 1 0.50 0.02 . 2 . . . . . . . . 4686 1 301 . 1 1 53 53 LEU HD13 H 1 0.50 0.02 . 2 . . . . . . . . 4686 1 302 . 1 1 53 53 LEU HD21 H 1 0.29 0.02 . 2 . . . . . . . . 4686 1 303 . 1 1 53 53 LEU HD22 H 1 0.29 0.02 . 2 . . . . . . . . 4686 1 304 . 1 1 53 53 LEU HD23 H 1 0.29 0.02 . 2 . . . . . . . . 4686 1 305 . 1 1 54 54 ASP H H 1 8.27 0.02 . 1 . . . . . . . . 4686 1 306 . 1 1 54 54 ASP HA H 1 4.11 0.02 . 1 . . . . . . . . 4686 1 307 . 1 1 54 54 ASP HB2 H 1 2.36 0.02 . 2 . . . . . . . . 4686 1 308 . 1 1 54 54 ASP HB3 H 1 2.59 0.02 . 2 . . . . . . . . 4686 1 309 . 1 1 55 55 THR H H 1 7.78 0.02 . 1 . . . . . . . . 4686 1 310 . 1 1 55 55 THR HA H 1 3.99 0.02 . 1 . . . . . . . . 4686 1 311 . 1 1 55 55 THR HB H 1 4.32 0.02 . 1 . . . . . . . . 4686 1 312 . 1 1 55 55 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 4686 1 313 . 1 1 55 55 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 4686 1 314 . 1 1 55 55 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 4686 1 315 . 1 1 56 56 VAL H H 1 7.08 0.02 . 1 . . . . . . . . 4686 1 316 . 1 1 56 56 VAL HA H 1 3.88 0.02 . 1 . . . . . . . . 4686 1 317 . 1 1 56 56 VAL HB H 1 1.80 0.02 . 1 . . . . . . . . 4686 1 318 . 1 1 56 56 VAL HG11 H 1 0.78 0.02 . 2 . . . . . . . . 4686 1 319 . 1 1 56 56 VAL HG12 H 1 0.78 0.02 . 2 . . . . . . . . 4686 1 320 . 1 1 56 56 VAL HG13 H 1 0.78 0.02 . 2 . . . . . . . . 4686 1 321 . 1 1 56 56 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 4686 1 322 . 1 1 56 56 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 4686 1 323 . 1 1 56 56 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 4686 1 324 . 1 1 57 57 GLY H H 1 8.76 0.02 . 1 . . . . . . . . 4686 1 325 . 1 1 57 57 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . 4686 1 326 . 1 1 57 57 GLY HA3 H 1 4.00 0.02 . 2 . . . . . . . . 4686 1 327 . 1 1 58 58 TRP H H 1 8.26 0.02 . 1 . . . . . . . . 4686 1 328 . 1 1 58 58 TRP HA H 1 4.18 0.02 . 1 . . . . . . . . 4686 1 329 . 1 1 58 58 TRP HB2 H 1 3.08 0.02 . 2 . . . . . . . . 4686 1 330 . 1 1 58 58 TRP HD1 H 1 7.49 0.02 . 1 . . . . . . . . 4686 1 331 . 1 1 58 58 TRP HE1 H 1 10.20 0.02 . 1 . . . . . . . . 4686 1 332 . 1 1 58 58 TRP HE3 H 1 6.34 0.02 . 1 . . . . . . . . 4686 1 333 . 1 1 58 58 TRP HZ2 H 1 7.24 0.02 . 1 . . . . . . . . 4686 1 334 . 1 1 58 58 TRP HZ3 H 1 6.49 0.02 . 1 . . . . . . . . 4686 1 335 . 1 1 58 58 TRP HH2 H 1 6.79 0.02 . 1 . . . . . . . . 4686 1 336 . 1 1 59 59 VAL H H 1 6.11 0.02 . 1 . . . . . . . . 4686 1 337 . 1 1 59 59 VAL HA H 1 2.87 0.02 . 1 . . . . . . . . 4686 1 338 . 1 1 59 59 VAL HB H 1 1.82 0.02 . 1 . . . . . . . . 4686 1 339 . 1 1 59 59 VAL HG11 H 1 -0.50 0.02 . 2 . . . . . . . . 4686 1 340 . 1 1 59 59 VAL HG12 H 1 -0.50 0.02 . 2 . . . . . . . . 4686 1 341 . 1 1 59 59 VAL HG13 H 1 -0.50 0.02 . 2 . . . . . . . . 4686 1 342 . 1 1 59 59 VAL HG21 H 1 0.49 0.02 . 2 . . . . . . . . 4686 1 343 . 1 1 59 59 VAL HG22 H 1 0.49 0.02 . 2 . . . . . . . . 4686 1 344 . 1 1 59 59 VAL HG23 H 1 0.49 0.02 . 2 . . . . . . . . 4686 1 345 . 1 1 60 60 GLN H H 1 7.30 0.02 . 1 . . . . . . . . 4686 1 346 . 1 1 60 60 GLN HA H 1 3.78 0.02 . 1 . . . . . . . . 4686 1 347 . 1 1 60 60 GLN HB2 H 1 2.01 0.02 . 2 . . . . . . . . 4686 1 348 . 1 1 60 60 GLN HB3 H 1 2.14 0.02 . 2 . . . . . . . . 4686 1 349 . 1 1 60 60 GLN HG2 H 1 2.31 0.02 . 2 . . . . . . . . 4686 1 350 . 1 1 60 60 GLN HG3 H 1 2.39 0.02 . 2 . . . . . . . . 4686 1 351 . 1 1 61 61 ARG H H 1 7.85 0.02 . 1 . . . . . . . . 4686 1 352 . 1 1 61 61 ARG HA H 1 4.08 0.02 . 1 . . . . . . . . 4686 1 353 . 1 1 61 61 ARG HB2 H 1 1.85 0.02 . 2 . . . . . . . . 4686 1 354 . 1 1 61 61 ARG HB3 H 1 1.97 0.02 . 2 . . . . . . . . 4686 1 355 . 1 1 61 61 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . 4686 1 356 . 1 1 61 61 ARG HD2 H 1 3.22 0.02 . 2 . . . . . . . . 4686 1 357 . 1 1 61 61 ARG HD3 H 1 3.33 0.02 . 2 . . . . . . . . 4686 1 358 . 1 1 62 62 HIS H H 1 8.60 0.02 . 1 . . . . . . . . 4686 1 359 . 1 1 62 62 HIS HA H 1 4.47 0.02 . 1 . . . . . . . . 4686 1 360 . 1 1 62 62 HIS HB2 H 1 3.47 0.02 . 1 . . . . . . . . 4686 1 361 . 1 1 62 62 HIS HB3 H 1 2.99 0.02 . 1 . . . . . . . . 4686 1 362 . 1 1 62 62 HIS HD1 H 1 6.52 0.02 . 1 . . . . . . . . 4686 1 363 . 1 1 62 62 HIS HE1 H 1 8.08 0.02 . 1 . . . . . . . . 4686 1 364 . 1 1 63 63 ARG H H 1 8.33 0.02 . 1 . . . . . . . . 4686 1 365 . 1 1 63 63 ARG HA H 1 3.51 0.02 . 1 . . . . . . . . 4686 1 366 . 1 1 63 63 ARG HB2 H 1 1.61 0.02 . 2 . . . . . . . . 4686 1 367 . 1 1 63 63 ARG HB3 H 1 1.76 0.02 . 2 . . . . . . . . 4686 1 368 . 1 1 63 63 ARG HG2 H 1 1.04 0.02 . 2 . . . . . . . . 4686 1 369 . 1 1 63 63 ARG HG3 H 1 1.36 0.02 . 2 . . . . . . . . 4686 1 370 . 1 1 63 63 ARG HD3 H 1 2.90 0.02 . 2 . . . . . . . . 4686 1 371 . 1 1 64 64 LYS H H 1 7.27 0.02 . 1 . . . . . . . . 4686 1 372 . 1 1 64 64 LYS HA H 1 4.21 0.02 . 1 . . . . . . . . 4686 1 373 . 1 1 64 64 LYS HB2 H 1 1.95 0.02 . 2 . . . . . . . . 4686 1 374 . 1 1 64 64 LYS HG2 H 1 1.56 0.02 . 2 . . . . . . . . 4686 1 375 . 1 1 64 64 LYS HG3 H 1 1.67 0.02 . 2 . . . . . . . . 4686 1 376 . 1 1 65 65 MET HE1 H 1 3.07 0.02 . 1 . . . . . . . . 4686 1 377 . 1 1 65 65 MET HE2 H 1 3.07 0.02 . 1 . . . . . . . . 4686 1 378 . 1 1 65 65 MET HE3 H 1 3.07 0.02 . 1 . . . . . . . . 4686 1 379 . 1 1 65 65 MET H H 1 7.70 0.02 . 1 . . . . . . . . 4686 1 380 . 1 1 65 65 MET HA H 1 4.68 0.02 . 1 . . . . . . . . 4686 1 381 . 1 1 65 65 MET HB2 H 1 2.03 0.02 . 2 . . . . . . . . 4686 1 382 . 1 1 65 65 MET HB3 H 1 2.36 0.02 . 2 . . . . . . . . 4686 1 383 . 1 1 65 65 MET HG2 H 1 2.63 0.02 . 2 . . . . . . . . 4686 1 384 . 1 1 65 65 MET HG3 H 1 2.73 0.02 . 2 . . . . . . . . 4686 1 385 . 1 1 66 66 LEU H H 1 7.45 0.02 . 1 . . . . . . . . 4686 1 386 . 1 1 66 66 LEU HA H 1 4.78 0.02 . 1 . . . . . . . . 4686 1 387 . 1 1 66 66 LEU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 4686 1 388 . 1 1 66 66 LEU HB3 H 1 1.63 0.02 . 1 . . . . . . . . 4686 1 389 . 1 1 66 66 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 4686 1 390 . 1 1 66 66 LEU HD11 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 391 . 1 1 66 66 LEU HD12 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 392 . 1 1 66 66 LEU HD13 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 393 . 1 1 66 66 LEU HD21 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 394 . 1 1 66 66 LEU HD22 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 395 . 1 1 66 66 LEU HD23 H 1 0.84 0.02 . 1 . . . . . . . . 4686 1 396 . 1 1 67 67 ARG H H 1 8.70 0.02 . 1 . . . . . . . . 4686 1 397 . 1 1 67 67 ARG HA H 1 4.69 0.02 . 1 . . . . . . . . 4686 1 398 . 1 1 67 67 ARG HB3 H 1 1.95 0.02 . 2 . . . . . . . . 4686 1 399 . 1 1 67 67 ARG HG3 H 1 1.48 0.02 . 2 . . . . . . . . 4686 1 400 . 1 1 67 67 ARG HD3 H 1 3.29 0.02 . 2 . . . . . . . . 4686 1 401 . 1 1 68 68 HIS H H 1 8.67 0.02 . 1 . . . . . . . . 4686 1 402 . 1 1 68 68 HIS HA H 1 4.18 0.02 . 1 . . . . . . . . 4686 1 403 . 1 1 68 68 HIS HB3 H 1 2.97 0.02 . 2 . . . . . . . . 4686 1 404 . 1 1 68 68 HIS HD1 H 1 7.11 0.02 . 1 . . . . . . . . 4686 1 405 . 1 1 68 68 HIS HE1 H 1 8.50 0.02 . 1 . . . . . . . . 4686 1 406 . 1 1 69 69 CYS H H 1 9.13 0.02 . 1 . . . . . . . . 4686 1 407 . 1 1 69 69 CYS HA H 1 4.75 0.02 . 1 . . . . . . . . 4686 1 408 . 1 1 69 69 CYS HB2 H 1 2.37 0.02 . 1 . . . . . . . . 4686 1 409 . 1 1 69 69 CYS HB3 H 1 3.35 0.02 . 1 . . . . . . . . 4686 1 410 . 1 1 70 70 PRO HA H 1 4.57 0.02 . 1 . . . . . . . . 4686 1 411 . 1 1 70 70 PRO HB2 H 1 1.98 0.02 . 2 . . . . . . . . 4686 1 412 . 1 1 70 70 PRO HB3 H 1 2.36 0.02 . 2 . . . . . . . . 4686 1 413 . 1 1 70 70 PRO HG2 H 1 2.07 0.02 . 2 . . . . . . . . 4686 1 414 . 1 1 70 70 PRO HG3 H 1 2.64 0.02 . 2 . . . . . . . . 4686 1 415 . 1 1 70 70 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 4686 1 416 . 1 1 70 70 PRO HD3 H 1 3.84 0.02 . 2 . . . . . . . . 4686 1 417 . 1 1 71 71 SER H H 1 8.40 0.02 . 1 . . . . . . . . 4686 1 418 . 1 1 71 71 SER HA H 1 4.44 0.02 . 1 . . . . . . . . 4686 1 419 . 1 1 71 71 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . 4686 1 420 . 1 1 72 72 LYS H H 1 7.94 0.02 . 1 . . . . . . . . 4686 1 421 . 1 1 72 72 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . 4686 1 422 . 1 1 72 72 LYS HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4686 1 423 . 1 1 72 72 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 4686 1 424 . 1 1 72 72 LYS HG2 H 1 1.64 0.02 . 2 . . . . . . . . 4686 1 425 . 1 1 72 72 LYS HG3 H 1 1.40 0.02 . 2 . . . . . . . . 4686 1 426 . 1 1 73 73 ARG H H 1 8.38 0.02 . 1 . . . . . . . . 4686 1 427 . 1 1 73 73 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 4686 1 428 . 1 1 73 73 ARG HB2 H 1 1.76 0.02 . 2 . . . . . . . . 4686 1 429 . 1 1 73 73 ARG HB3 H 1 1.86 0.02 . 2 . . . . . . . . 4686 1 430 . 1 1 73 73 ARG HG3 H 1 1.64 0.02 . 2 . . . . . . . . 4686 1 431 . 1 1 73 73 ARG HD3 H 1 3.20 0.02 . 2 . . . . . . . . 4686 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4686 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-con_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4686 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 LYS H H 1 . . 1 1 2 2 LYS HA H 1 . 7.1 . . . . . . . . . . . . . . 4686 1 2 3JHNHA . 1 1 3 3 SER H H 1 . . 1 1 3 3 SER HA H 1 . 7.9 . . . . . . . . . . . . . . 4686 1 3 3JHNHA . 1 1 4 4 MET H H 1 . . 1 1 4 4 MET HA H 1 . 6.8 . . . . . . . . . . . . . . 4686 1 4 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 6.9 . . . . . . . . . . . . . . 4686 1 5 3JHNHA . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL HA H 1 . 7.4 . . . . . . . . . . . . . . 4686 1 6 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 6.5 . . . . . . . . . . . . . . 4686 1 7 3JHNHA . 1 1 11 11 CYS H H 1 . . 1 1 11 11 CYS HA H 1 . 8.2 . . . . . . . . . . . . . . 4686 1 8 3JHNHA . 1 1 13 13 PHE H H 1 . . 1 1 13 13 PHE HA H 1 . 6.8 . . . . . . . . . . . . . . 4686 1 9 3JHNHA . 1 1 14 14 SER H H 1 . . 1 1 14 14 SER HA H 1 . 6.7 . . . . . . . . . . . . . . 4686 1 10 3JHNHA . 1 1 15 15 PHE H H 1 . . 1 1 15 15 PHE HA H 1 . 9.2 . . . . . . . . . . . . . . 4686 1 11 3JHNHA . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA HA H 1 . 5.8 . . . . . . . . . . . . . . 4686 1 12 3JHNHA . 1 1 17 17 GLU H H 1 . . 1 1 17 17 GLU HA H 1 . 6.8 . . . . . . . . . . . . . . 4686 1 13 3JHNHA . 1 1 18 18 GLN H H 1 . . 1 1 18 18 GLN HA H 1 . 7.7 . . . . . . . . . . . . . . 4686 1 14 3JHNHA . 1 1 20 20 ILE H H 1 . . 1 1 20 20 ILE HA H 1 . 7.3 . . . . . . . . . . . . . . 4686 1 15 3JHNHA . 1 1 22 22 LEU H H 1 . . 1 1 22 22 LEU HA H 1 . 8.0 . . . . . . . . . . . . . . 4686 1 16 3JHNHA . 1 1 23 23 ARG H H 1 . . 1 1 23 23 ARG HA H 1 . 6.6 . . . . . . . . . . . . . . 4686 1 17 3JHNHA . 1 1 24 24 ALA H H 1 . . 1 1 24 24 ALA HA H 1 . 7.5 . . . . . . . . . . . . . . 4686 1 18 3JHNHA . 1 1 25 25 ILE H H 1 . . 1 1 25 25 ILE HA H 1 . 8.3 . . . . . . . . . . . . . . 4686 1 19 3JHNHA . 1 1 26 26 LEU H H 1 . . 1 1 26 26 LEU HA H 1 . 8.6 . . . . . . . . . . . . . . 4686 1 20 3JHNHA . 1 1 27 27 CYS H H 1 . . 1 1 27 27 CYS HA H 1 . 5.2 . . . . . . . . . . . . . . 4686 1 21 3JHNHA . 1 1 28 28 TYR H H 1 . . 1 1 28 28 TYR HA H 1 . 9.9 . . . . . . . . . . . . . . 4686 1 22 3JHNHA . 1 1 29 29 ARG H H 1 . . 1 1 29 29 ARG HA H 1 . 8.6 . . . . . . . . . . . . . . 4686 1 23 3JHNHA . 1 1 30 30 ASN H H 1 . . 1 1 30 30 ASN HA H 1 . 7.2 . . . . . . . . . . . . . . 4686 1 24 3JHNHA . 1 1 31 31 THR H H 1 . . 1 1 31 31 THR HA H 1 . 6.9 . . . . . . . . . . . . . . 4686 1 25 3JHNHA . 1 1 34 34 ILE H H 1 . . 1 1 34 34 ILE HA H 1 . 6.2 . . . . . . . . . . . . . . 4686 1 26 3JHNHA . 1 1 36 36 SER H H 1 . . 1 1 36 36 SER HA H 1 . 7.1 . . . . . . . . . . . . . . 4686 1 27 3JHNHA . 1 1 40 40 LEU H H 1 . . 1 1 40 40 LEU HA H 1 . 9.7 . . . . . . . . . . . . . . 4686 1 28 3JHNHA . 1 1 41 41 ILE H H 1 . . 1 1 41 41 ILE HA H 1 . 9.3 . . . . . . . . . . . . . . 4686 1 29 3JHNHA . 1 1 42 42 PHE H H 1 . . 1 1 42 42 PHE HA H 1 . 8.3 . . . . . . . . . . . . . . 4686 1 30 3JHNHA . 1 1 43 43 LYS H H 1 . . 1 1 43 43 LYS HA H 1 . 6.5 . . . . . . . . . . . . . . 4686 1 31 3JHNHA . 1 1 44 44 LEU H H 1 . . 1 1 44 44 LEU HA H 1 . 6.3 . . . . . . . . . . . . . . 4686 1 32 3JHNHA . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS HA H 1 . 8.3 . . . . . . . . . . . . . . 4686 1 33 3JHNHA . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG HA H 1 . 6.9 . . . . . . . . . . . . . . 4686 1 34 3JHNHA . 1 1 48 48 LYS H H 1 . . 1 1 48 48 LYS HA H 1 . 7.2 . . . . . . . . . . . . . . 4686 1 35 3JHNHA . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU HA H 1 . 8.1 . . . . . . . . . . . . . . 4686 1 36 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 8.4 . . . . . . . . . . . . . . 4686 1 37 3JHNHA . 1 1 51 51 CYS H H 1 . . 1 1 51 51 CYS HA H 1 . 8.4 . . . . . . . . . . . . . . 4686 1 38 3JHNHA . 1 1 52 52 ALA H H 1 . . 1 1 52 52 ALA HA H 1 . 7.5 . . . . . . . . . . . . . . 4686 1 39 3JHNHA . 1 1 53 53 LEU H H 1 . . 1 1 53 53 LEU HA H 1 . 7.1 . . . . . . . . . . . . . . 4686 1 40 3JHNHA . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP HA H 1 . 5.3 . . . . . . . . . . . . . . 4686 1 41 3JHNHA . 1 1 56 56 VAL H H 1 . . 1 1 56 56 VAL HA H 1 . 7.2 . . . . . . . . . . . . . . 4686 1 42 3JHNHA . 1 1 58 58 TRP H H 1 . . 1 1 58 58 TRP HA H 1 . 5.9 . . . . . . . . . . . . . . 4686 1 43 3JHNHA . 1 1 59 59 VAL H H 1 . . 1 1 59 59 VAL HA H 1 . 7.8 . . . . . . . . . . . . . . 4686 1 44 3JHNHA . 1 1 60 60 GLN H H 1 . . 1 1 60 60 GLN HA H 1 . 5.6 . . . . . . . . . . . . . . 4686 1 45 3JHNHA . 1 1 61 61 ARG H H 1 . . 1 1 61 61 ARG HA H 1 . 5.3 . . . . . . . . . . . . . . 4686 1 46 3JHNHA . 1 1 62 62 HIS H H 1 . . 1 1 62 62 HIS HA H 1 . 6.9 . . . . . . . . . . . . . . 4686 1 47 3JHNHA . 1 1 63 63 ARG H H 1 . . 1 1 63 63 ARG HA H 1 . 6.2 . . . . . . . . . . . . . . 4686 1 48 3JHNHA . 1 1 64 64 LYS H H 1 . . 1 1 64 64 LYS HA H 1 . 6.1 . . . . . . . . . . . . . . 4686 1 49 3JHNHA . 1 1 65 65 MET H H 1 . . 1 1 65 65 MET HA H 1 . 8.7 . . . . . . . . . . . . . . 4686 1 50 3JHNHA . 1 1 66 66 LEU H H 1 . . 1 1 66 66 LEU HA H 1 . 9.1 . . . . . . . . . . . . . . 4686 1 51 3JHNHA . 1 1 67 67 ARG H H 1 . . 1 1 67 67 ARG HA H 1 . 8.2 . . . . . . . . . . . . . . 4686 1 52 3JHNHA . 1 1 68 68 HIS H H 1 . . 1 1 68 68 HIS HA H 1 . 4.1 . . . . . . . . . . . . . . 4686 1 53 3JHNHA . 1 1 69 69 CYS H H 1 . . 1 1 69 69 CYS HA H 1 . 5.8 . . . . . . . . . . . . . . 4686 1 54 3JHNHA . 1 1 73 73 ARG H H 1 . . 1 1 73 73 ARG HA H 1 . 6.9 . . . . . . . . . . . . . . 4686 1 stop_ save_