data_4628 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4628 _Entry.Title ; Heavy Chain Variable domain from LLama ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-09 _Entry.Accession_date 2001-03-13 _Entry.Last_release_date 2001-03-10 _Entry.Original_release_date 2001-03-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 J.-G. Renisio . . . . 4628 2 J. Perez . . . . 4628 3 M. Czisch . . . . 4628 4 M. Guenneugues . . . . 4628 5 O. Bornet . . . . 4628 6 L. Frenken . . . . 4628 7 C. Cambillau . . . . 4628 8 H. Darbon . . . . 4628 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4628 coupling_constants 1 4628 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 679 4628 'coupling constants' 46 4628 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2002-04-08 . original author 'original release' 4628 1 . . 2004-12-07 . update BMRB 'update entry citation' 4628 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4628 _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 ; Solution structure and backbone dynamics of an antigen-free heavy chain variable domain (VHH) from Llama ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proteins: Struct., Funct., Genet.' _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 4 _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 546 _Citation.Page_last 555 _Citation.Year 2002 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J.-G. Renisio . . . . 4628 1 2 J. Perez . . . . 4628 1 3 M. Czisch . . . . 4628 1 4 M. Guenneugues . . . . 4628 1 5 O. Bornet . . . . 4628 1 6 L. Frenken . . . . 4628 1 7 C. Cambillau . . . . 4628 1 8 H. Darbon . . . . 4628 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta barrel' 4628 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_H14 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_H14 _Assembly.Entry_ID 4628 _Assembly.ID 1 _Assembly.Name H14 _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 4628 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 H14 1 $H14 . . yes native . . . . . 4628 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_asym_ID_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_asym_ID_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 22 22 SG . 1 . 1 CYS 96 96 SG . . . . . . . . . . . . 4628 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 yes PDB 1G9E . . . . . . 4628 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID H14 abbreviation 4628 1 H14 system 4628 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H14 _Entity.Sf_category entity _Entity.Sf_framecode H14 _Entity.Entry_ID 4628 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name H14 _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 ; QVQLQESGGGLVQAGGSLRL SCAASGRTGSTYDMGWFRQA PGKERESVAAINWDSARTYY ASSVRGRFTISRDNAKKTVY LQMNSLKPEDTAVYTCGAGE GGTWDSWGQGTQVTVSS ; _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 117 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1G9E . 'Solution Structure And Relaxation Measurements Of An Antigen-Free Heavy Chain Variable Domain (Vhh) From Llama' . . . . . 100.00 117 100.00 100.00 2.97e-61 . . . . 4628 1 . no PDB 1HCV . 'Llama Heavy Chain Variable Domain Against Alpha Subunit Of Hcg (Human Chorionic Gonadotropin)' . . . . . 99.15 117 100.00 100.00 1.24e-60 . . . . 4628 1 . no EMBL CAA15406 . 'h14 [Lama glama]' . . . . . 100.00 117 100.00 100.00 2.97e-61 . . . . 4628 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID H14 abbreviation 4628 1 H14 common 4628 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 GLN . 4628 1 2 2 VAL . 4628 1 3 3 GLN . 4628 1 4 4 LEU . 4628 1 5 5 GLN . 4628 1 6 6 GLU . 4628 1 7 7 SER . 4628 1 8 8 GLY . 4628 1 9 9 GLY . 4628 1 10 10 GLY . 4628 1 11 11 LEU . 4628 1 12 12 VAL . 4628 1 13 13 GLN . 4628 1 14 14 ALA . 4628 1 15 15 GLY . 4628 1 16 16 GLY . 4628 1 17 17 SER . 4628 1 18 18 LEU . 4628 1 19 19 ARG . 4628 1 20 20 LEU . 4628 1 21 21 SER . 4628 1 22 22 CYS . 4628 1 23 23 ALA . 4628 1 24 24 ALA . 4628 1 25 25 SER . 4628 1 26 26 GLY . 4628 1 27 27 ARG . 4628 1 28 28 THR . 4628 1 29 29 GLY . 4628 1 30 30 SER . 4628 1 31 31 THR . 4628 1 32 32 TYR . 4628 1 33 33 ASP . 4628 1 34 34 MET . 4628 1 35 35 GLY . 4628 1 36 36 TRP . 4628 1 37 37 PHE . 4628 1 38 38 ARG . 4628 1 39 39 GLN . 4628 1 40 40 ALA . 4628 1 41 41 PRO . 4628 1 42 42 GLY . 4628 1 43 43 LYS . 4628 1 44 44 GLU . 4628 1 45 45 ARG . 4628 1 46 46 GLU . 4628 1 47 47 SER . 4628 1 48 48 VAL . 4628 1 49 49 ALA . 4628 1 50 50 ALA . 4628 1 51 51 ILE . 4628 1 52 52 ASN . 4628 1 53 53 TRP . 4628 1 54 54 ASP . 4628 1 55 55 SER . 4628 1 56 56 ALA . 4628 1 57 57 ARG . 4628 1 58 58 THR . 4628 1 59 59 TYR . 4628 1 60 60 TYR . 4628 1 61 61 ALA . 4628 1 62 62 SER . 4628 1 63 63 SER . 4628 1 64 64 VAL . 4628 1 65 65 ARG . 4628 1 66 66 GLY . 4628 1 67 67 ARG . 4628 1 68 68 PHE . 4628 1 69 69 THR . 4628 1 70 70 ILE . 4628 1 71 71 SER . 4628 1 72 72 ARG . 4628 1 73 73 ASP . 4628 1 74 74 ASN . 4628 1 75 75 ALA . 4628 1 76 76 LYS . 4628 1 77 77 LYS . 4628 1 78 78 THR . 4628 1 79 79 VAL . 4628 1 80 80 TYR . 4628 1 81 81 LEU . 4628 1 82 82 GLN . 4628 1 83 83 MET . 4628 1 84 84 ASN . 4628 1 85 85 SER . 4628 1 86 86 LEU . 4628 1 87 87 LYS . 4628 1 88 88 PRO . 4628 1 89 89 GLU . 4628 1 90 90 ASP . 4628 1 91 91 THR . 4628 1 92 92 ALA . 4628 1 93 93 VAL . 4628 1 94 94 TYR . 4628 1 95 95 THR . 4628 1 96 96 CYS . 4628 1 97 97 GLY . 4628 1 98 98 ALA . 4628 1 99 99 GLY . 4628 1 100 100 GLU . 4628 1 101 101 GLY . 4628 1 102 102 GLY . 4628 1 103 103 THR . 4628 1 104 104 TRP . 4628 1 105 105 ASP . 4628 1 106 106 SER . 4628 1 107 107 TRP . 4628 1 108 108 GLY . 4628 1 109 109 GLN . 4628 1 110 110 GLY . 4628 1 111 111 THR . 4628 1 112 112 GLN . 4628 1 113 113 VAL . 4628 1 114 114 THR . 4628 1 115 115 VAL . 4628 1 116 116 SER . 4628 1 117 117 SER . 4628 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 . GLN 1 1 4628 1 . VAL 2 2 4628 1 . GLN 3 3 4628 1 . LEU 4 4 4628 1 . GLN 5 5 4628 1 . GLU 6 6 4628 1 . SER 7 7 4628 1 . GLY 8 8 4628 1 . GLY 9 9 4628 1 . GLY 10 10 4628 1 . LEU 11 11 4628 1 . VAL 12 12 4628 1 . GLN 13 13 4628 1 . ALA 14 14 4628 1 . GLY 15 15 4628 1 . GLY 16 16 4628 1 . SER 17 17 4628 1 . LEU 18 18 4628 1 . ARG 19 19 4628 1 . LEU 20 20 4628 1 . SER 21 21 4628 1 . CYS 22 22 4628 1 . ALA 23 23 4628 1 . ALA 24 24 4628 1 . SER 25 25 4628 1 . GLY 26 26 4628 1 . ARG 27 27 4628 1 . THR 28 28 4628 1 . GLY 29 29 4628 1 . SER 30 30 4628 1 . THR 31 31 4628 1 . TYR 32 32 4628 1 . ASP 33 33 4628 1 . MET 34 34 4628 1 . GLY 35 35 4628 1 . TRP 36 36 4628 1 . PHE 37 37 4628 1 . ARG 38 38 4628 1 . GLN 39 39 4628 1 . ALA 40 40 4628 1 . PRO 41 41 4628 1 . GLY 42 42 4628 1 . LYS 43 43 4628 1 . GLU 44 44 4628 1 . ARG 45 45 4628 1 . GLU 46 46 4628 1 . SER 47 47 4628 1 . VAL 48 48 4628 1 . ALA 49 49 4628 1 . ALA 50 50 4628 1 . ILE 51 51 4628 1 . ASN 52 52 4628 1 . TRP 53 53 4628 1 . ASP 54 54 4628 1 . SER 55 55 4628 1 . ALA 56 56 4628 1 . ARG 57 57 4628 1 . THR 58 58 4628 1 . TYR 59 59 4628 1 . TYR 60 60 4628 1 . ALA 61 61 4628 1 . SER 62 62 4628 1 . SER 63 63 4628 1 . VAL 64 64 4628 1 . ARG 65 65 4628 1 . GLY 66 66 4628 1 . ARG 67 67 4628 1 . PHE 68 68 4628 1 . THR 69 69 4628 1 . ILE 70 70 4628 1 . SER 71 71 4628 1 . ARG 72 72 4628 1 . ASP 73 73 4628 1 . ASN 74 74 4628 1 . ALA 75 75 4628 1 . LYS 76 76 4628 1 . LYS 77 77 4628 1 . THR 78 78 4628 1 . VAL 79 79 4628 1 . TYR 80 80 4628 1 . LEU 81 81 4628 1 . GLN 82 82 4628 1 . MET 83 83 4628 1 . ASN 84 84 4628 1 . SER 85 85 4628 1 . LEU 86 86 4628 1 . LYS 87 87 4628 1 . PRO 88 88 4628 1 . GLU 89 89 4628 1 . ASP 90 90 4628 1 . THR 91 91 4628 1 . ALA 92 92 4628 1 . VAL 93 93 4628 1 . TYR 94 94 4628 1 . THR 95 95 4628 1 . CYS 96 96 4628 1 . GLY 97 97 4628 1 . ALA 98 98 4628 1 . GLY 99 99 4628 1 . GLU 100 100 4628 1 . GLY 101 101 4628 1 . GLY 102 102 4628 1 . THR 103 103 4628 1 . TRP 104 104 4628 1 . ASP 105 105 4628 1 . SER 106 106 4628 1 . TRP 107 107 4628 1 . GLY 108 108 4628 1 . GLN 109 109 4628 1 . GLY 110 110 4628 1 . THR 111 111 4628 1 . GLN 112 112 4628 1 . VAL 113 113 4628 1 . THR 114 114 4628 1 . VAL 115 115 4628 1 . SER 116 116 4628 1 . SER 117 117 4628 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 4628 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $H14 . 9844 organism . 'Lama glama' llama . . Eukaryota Metazoa Lama glama . . . . . . . . . . . . . 4628 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 4628 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $H14 . . . . . . . . . . . . . . . . . . 4628 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4628 _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 H14 [U-15N] . . 1 $H14 . . 3 . . mM . . . . 4628 1 2 'Na acetate' [U-2H] . . . . . . 10 . . mM . . . . 4628 1 3 H2O . . . . . . . 90 . . % . . . . 4628 1 4 D2O . . . . . . . 10 . . % . . . . 4628 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4628 _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 4.6 . pH 4628 1 pressure 1 . atm 4628 1 temperature 300 . K 4628 1 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4628 _Software.ID 1 _Software.Type . _Software.Name UXNMR _Software.Version 2.6 _Software.DOI . _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 4628 1 'data processing' 4628 1 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 4628 _Software.ID 2 _Software.Type . _Software.Name xeasy _Software.Version 1.3.13 _Software.DOI . _Software.Details Bartels loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4628 2 stop_ save_ save_diana _Software.Sf_category software _Software.Sf_framecode diana _Software.Entry_ID 4628 _Software.ID 3 _Software.Type . _Software.Name diana _Software.Version 2.8 _Software.DOI . _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4628 3 stop_ save_ save_cns _Software.Sf_category software _Software.Sf_framecode cns _Software.Entry_ID 4628 _Software.ID 4 _Software.Type . _Software.Name cns _Software.Version 1.0 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4628 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4628 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4628 _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 DRX . 500 . . . 4628 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 4628 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4628 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 4628 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 4628 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4628 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 '2D NOESY' 1 $sample_1 . 4628 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.Ambiguity_set_ID _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 GLN H H 1 7.829 . . . . . . . . . . . . 4628 1 2 . 1 1 1 1 GLN HA H 1 4.335 . . . . . . . . . . . . 4628 1 3 . 1 1 1 1 GLN HB2 H 1 2.510 . . . . . . . . . . . . 4628 1 4 . 1 1 1 1 GLN HB3 H 1 2.510 . . . . . . . . . . . . 4628 1 5 . 1 1 1 1 GLN HG2 H 1 2.417 . . . . . . . . . . . . 4628 1 6 . 1 1 1 1 GLN HG3 H 1 2.417 . . . . . . . . . . . . 4628 1 7 . 1 1 2 2 VAL H H 1 8.338 . . . . . . . . . . . . 4628 1 8 . 1 1 2 2 VAL HA H 1 4.297 . . . . . . . . . . . . 4628 1 9 . 1 1 2 2 VAL HB H 1 1.789 . . . . . . . . . . . . 4628 1 10 . 1 1 2 2 VAL HG11 H 1 0.572 . . . . . . . . . . . . 4628 1 11 . 1 1 2 2 VAL HG12 H 1 0.572 . . . . . . . . . . . . 4628 1 12 . 1 1 2 2 VAL HG13 H 1 0.572 . . . . . . . . . . . . 4628 1 13 . 1 1 2 2 VAL HG21 H 1 0.572 . . . . . . . . . . . . 4628 1 14 . 1 1 2 2 VAL HG22 H 1 0.572 . . . . . . . . . . . . 4628 1 15 . 1 1 2 2 VAL HG23 H 1 0.572 . . . . . . . . . . . . 4628 1 16 . 1 1 3 3 GLN H H 1 8.443 . . . . . . . . . . . . 4628 1 17 . 1 1 3 3 GLN HA H 1 4.509 . . . . . . . . . . . . 4628 1 18 . 1 1 3 3 GLN HB2 H 1 2.029 . . . . . . . . . . . . 4628 1 19 . 1 1 3 3 GLN HB3 H 1 1.932 . . . . . . . . . . . . 4628 1 20 . 1 1 3 3 GLN HG2 H 1 2.310 . . . . . . . . . . . . 4628 1 21 . 1 1 3 3 GLN HG3 H 1 2.310 . . . . . . . . . . . . 4628 1 22 . 1 1 3 3 GLN HE21 H 1 7.457 . . . . . . . . . . . . 4628 1 23 . 1 1 3 3 GLN HE22 H 1 6.790 . . . . . . . . . . . . 4628 1 24 . 1 1 4 4 LEU H H 1 8.398 . . . . . . . . . . . . 4628 1 25 . 1 1 4 4 LEU HA H 1 5.110 . . . . . . . . . . . . 4628 1 26 . 1 1 4 4 LEU HB2 H 1 1.262 . . . . . . . . . . . . 4628 1 27 . 1 1 4 4 LEU HB3 H 1 1.262 . . . . . . . . . . . . 4628 1 28 . 1 1 4 4 LEU HG H 1 1.079 . . . . . . . . . . . . 4628 1 29 . 1 1 4 4 LEU HD11 H 1 0.550 . . . . . . . . . . . . 4628 1 30 . 1 1 4 4 LEU HD12 H 1 0.550 . . . . . . . . . . . . 4628 1 31 . 1 1 4 4 LEU HD13 H 1 0.550 . . . . . . . . . . . . 4628 1 32 . 1 1 4 4 LEU HD21 H 1 0.429 . . . . . . . . . . . . 4628 1 33 . 1 1 4 4 LEU HD22 H 1 0.429 . . . . . . . . . . . . 4628 1 34 . 1 1 4 4 LEU HD23 H 1 0.429 . . . . . . . . . . . . 4628 1 35 . 1 1 5 5 GLN H H 1 8.303 . . . . . . . . . . . . 4628 1 36 . 1 1 5 5 GLN HA H 1 4.725 . . . . . . . . . . . . 4628 1 37 . 1 1 5 5 GLN HB2 H 1 2.096 . . . . . . . . . . . . 4628 1 38 . 1 1 5 5 GLN HB3 H 1 1.964 . . . . . . . . . . . . 4628 1 39 . 1 1 5 5 GLN HG2 H 1 2.427 . . . . . . . . . . . . 4628 1 40 . 1 1 5 5 GLN HG3 H 1 2.427 . . . . . . . . . . . . 4628 1 41 . 1 1 5 5 GLN HE21 H 1 7.629 . . . . . . . . . . . . 4628 1 42 . 1 1 5 5 GLN HE22 H 1 6.816 . . . . . . . . . . . . 4628 1 43 . 1 1 6 6 GLU H H 1 10.059 . . . . . . . . . . . . 4628 1 44 . 1 1 6 6 GLU HA H 1 5.556 . . . . . . . . . . . . 4628 1 45 . 1 1 6 6 GLU HB2 H 1 2.268 . . . . . . . . . . . . 4628 1 46 . 1 1 6 6 GLU HB3 H 1 2.268 . . . . . . . . . . . . 4628 1 47 . 1 1 6 6 GLU HG2 H 1 2.380 . . . . . . . . . . . . 4628 1 48 . 1 1 6 6 GLU HG3 H 1 2.380 . . . . . . . . . . . . 4628 1 49 . 1 1 7 7 SER H H 1 9.332 . . . . . . . . . . . . 4628 1 50 . 1 1 7 7 SER HA H 1 4.838 . . . . . . . . . . . . 4628 1 51 . 1 1 7 7 SER HB2 H 1 3.940 . . . . . . . . . . . . 4628 1 52 . 1 1 7 7 SER HB3 H 1 3.940 . . . . . . . . . . . . 4628 1 53 . 1 1 8 8 GLY H H 1 8.559 . . . . . . . . . . . . 4628 1 54 . 1 1 8 8 GLY HA2 H 1 4.701 . . . . . . . . . . . . 4628 1 55 . 1 1 8 8 GLY HA3 H 1 3.920 . . . . . . . . . . . . 4628 1 56 . 1 1 9 9 GLY H H 1 7.948 . . . . . . . . . . . . 4628 1 57 . 1 1 9 9 GLY HA2 H 1 4.160 . . . . . . . . . . . . 4628 1 58 . 1 1 9 9 GLY HA3 H 1 3.511 . . . . . . . . . . . . 4628 1 59 . 1 1 10 10 GLY H H 1 7.718 . . . . . . . . . . . . 4628 1 60 . 1 1 10 10 GLY HA2 H 1 4.312 . . . . . . . . . . . . 4628 1 61 . 1 1 10 10 GLY HA3 H 1 3.870 . . . . . . . . . . . . 4628 1 62 . 1 1 11 11 LEU H H 1 8.083 . . . . . . . . . . . . 4628 1 63 . 1 1 11 11 LEU HA H 1 5.283 . . . . . . . . . . . . 4628 1 64 . 1 1 11 11 LEU HB2 H 1 1.662 . . . . . . . . . . . . 4628 1 65 . 1 1 11 11 LEU HB3 H 1 1.662 . . . . . . . . . . . . 4628 1 66 . 1 1 11 11 LEU HG H 1 1.488 . . . . . . . . . . . . 4628 1 67 . 1 1 11 11 LEU HD11 H 1 0.859 . . . . . . . . . . . . 4628 1 68 . 1 1 11 11 LEU HD12 H 1 0.859 . . . . . . . . . . . . 4628 1 69 . 1 1 11 11 LEU HD13 H 1 0.859 . . . . . . . . . . . . 4628 1 70 . 1 1 11 11 LEU HD21 H 1 0.859 . . . . . . . . . . . . 4628 1 71 . 1 1 11 11 LEU HD22 H 1 0.859 . . . . . . . . . . . . 4628 1 72 . 1 1 11 11 LEU HD23 H 1 0.859 . . . . . . . . . . . . 4628 1 73 . 1 1 12 12 VAL H H 1 9.003 . . . . . . . . . . . . 4628 1 74 . 1 1 12 12 VAL HA H 1 4.485 . . . . . . . . . . . . 4628 1 75 . 1 1 12 12 VAL HB H 1 1.911 . . . . . . . . . . . . 4628 1 76 . 1 1 12 12 VAL HG11 H 1 0.853 . . . . . . . . . . . . 4628 1 77 . 1 1 12 12 VAL HG12 H 1 0.853 . . . . . . . . . . . . 4628 1 78 . 1 1 12 12 VAL HG13 H 1 0.853 . . . . . . . . . . . . 4628 1 79 . 1 1 12 12 VAL HG21 H 1 0.853 . . . . . . . . . . . . 4628 1 80 . 1 1 12 12 VAL HG22 H 1 0.853 . . . . . . . . . . . . 4628 1 81 . 1 1 12 12 VAL HG23 H 1 0.853 . . . . . . . . . . . . 4628 1 82 . 1 1 13 13 GLN H H 1 8.201 . . . . . . . . . . . . 4628 1 83 . 1 1 13 13 GLN HA H 1 4.570 . . . . . . . . . . . . 4628 1 84 . 1 1 13 13 GLN HB2 H 1 2.035 . . . . . . . . . . . . 4628 1 85 . 1 1 13 13 GLN HB3 H 1 1.950 . . . . . . . . . . . . 4628 1 86 . 1 1 13 13 GLN HG2 H 1 2.429 . . . . . . . . . . . . 4628 1 87 . 1 1 13 13 GLN HG3 H 1 2.429 . . . . . . . . . . . . 4628 1 88 . 1 1 14 14 ALA H H 1 8.307 . . . . . . . . . . . . 4628 1 89 . 1 1 14 14 ALA HA H 1 3.649 . . . . . . . . . . . . 4628 1 90 . 1 1 14 14 ALA HB1 H 1 1.387 . . . . . . . . . . . . 4628 1 91 . 1 1 14 14 ALA HB2 H 1 1.387 . . . . . . . . . . . . 4628 1 92 . 1 1 14 14 ALA HB3 H 1 1.387 . . . . . . . . . . . . 4628 1 93 . 1 1 15 15 GLY H H 1 9.666 . . . . . . . . . . . . 4628 1 94 . 1 1 15 15 GLY HA2 H 1 4.440 . . . . . . . . . . . . 4628 1 95 . 1 1 15 15 GLY HA3 H 1 3.572 . . . . . . . . . . . . 4628 1 96 . 1 1 16 16 GLY H H 1 8.536 . . . . . . . . . . . . 4628 1 97 . 1 1 16 16 GLY HA2 H 1 4.337 . . . . . . . . . . . . 4628 1 98 . 1 1 16 16 GLY HA3 H 1 3.781 . . . . . . . . . . . . 4628 1 99 . 1 1 17 17 SER H H 1 7.884 . . . . . . . . . . . . 4628 1 100 . 1 1 17 17 SER HA H 1 5.622 . . . . . . . . . . . . 4628 1 101 . 1 1 17 17 SER HB2 H 1 3.797 . . . . . . . . . . . . 4628 1 102 . 1 1 17 17 SER HB3 H 1 3.675 . . . . . . . . . . . . 4628 1 103 . 1 1 18 18 LEU H H 1 8.554 . . . . . . . . . . . . 4628 1 104 . 1 1 18 18 LEU HA H 1 4.377 . . . . . . . . . . . . 4628 1 105 . 1 1 18 18 LEU HB2 H 1 1.302 . . . . . . . . . . . . 4628 1 106 . 1 1 18 18 LEU HB3 H 1 1.302 . . . . . . . . . . . . 4628 1 107 . 1 1 18 18 LEU HG H 1 0.692 . . . . . . . . . . . . 4628 1 108 . 1 1 19 19 ARG H H 1 8.133 . . . . . . . . . . . . 4628 1 109 . 1 1 19 19 ARG HA H 1 5.105 . . . . . . . . . . . . 4628 1 110 . 1 1 19 19 ARG HB2 H 1 1.738 . . . . . . . . . . . . 4628 1 111 . 1 1 19 19 ARG HB3 H 1 1.645 . . . . . . . . . . . . 4628 1 112 . 1 1 19 19 ARG HG2 H 1 1.305 . . . . . . . . . . . . 4628 1 113 . 1 1 19 19 ARG HG3 H 1 1.305 . . . . . . . . . . . . 4628 1 114 . 1 1 19 19 ARG HD2 H 1 3.016 . . . . . . . . . . . . 4628 1 115 . 1 1 19 19 ARG HD3 H 1 3.016 . . . . . . . . . . . . 4628 1 116 . 1 1 20 20 LEU H H 1 8.695 . . . . . . . . . . . . 4628 1 117 . 1 1 20 20 LEU HA H 1 4.937 . . . . . . . . . . . . 4628 1 118 . 1 1 20 20 LEU HB2 H 1 0.744 . . . . . . . . . . . . 4628 1 119 . 1 1 20 20 LEU HG H 1 1.190 . . . . . . . . . . . . 4628 1 120 . 1 1 20 20 LEU HD11 H 1 0.348 . . . . . . . . . . . . 4628 1 121 . 1 1 20 20 LEU HD12 H 1 0.348 . . . . . . . . . . . . 4628 1 122 . 1 1 20 20 LEU HD13 H 1 0.348 . . . . . . . . . . . . 4628 1 123 . 1 1 20 20 LEU HD21 H 1 -0.091 . . . . . . . . . . . . 4628 1 124 . 1 1 20 20 LEU HD22 H 1 -0.091 . . . . . . . . . . . . 4628 1 125 . 1 1 20 20 LEU HD23 H 1 -0.091 . . . . . . . . . . . . 4628 1 126 . 1 1 21 21 SER H H 1 8.878 . . . . . . . . . . . . 4628 1 127 . 1 1 21 21 SER HA H 1 5.592 . . . . . . . . . . . . 4628 1 128 . 1 1 21 21 SER HB2 H 1 3.823 . . . . . . . . . . . . 4628 1 129 . 1 1 21 21 SER HB3 H 1 3.724 . . . . . . . . . . . . 4628 1 130 . 1 1 22 22 CYS H H 1 8.885 . . . . . . . . . . . . 4628 1 131 . 1 1 22 22 CYS HA H 1 5.306 . . . . . . . . . . . . 4628 1 132 . 1 1 22 22 CYS HB2 H 1 3.023 . . . . . . . . . . . . 4628 1 133 . 1 1 22 22 CYS HB3 H 1 3.023 . . . . . . . . . . . . 4628 1 134 . 1 1 23 23 ALA H H 1 8.358 . . . . . . . . . . . . 4628 1 135 . 1 1 23 23 ALA HA H 1 5.145 . . . . . . . . . . . . 4628 1 136 . 1 1 23 23 ALA HB1 H 1 1.387 . . . . . . . . . . . . 4628 1 137 . 1 1 23 23 ALA HB2 H 1 1.387 . . . . . . . . . . . . 4628 1 138 . 1 1 23 23 ALA HB3 H 1 1.387 . . . . . . . . . . . . 4628 1 139 . 1 1 24 24 ALA H H 1 8.902 . . . . . . . . . . . . 4628 1 140 . 1 1 24 24 ALA HA H 1 5.333 . . . . . . . . . . . . 4628 1 141 . 1 1 24 24 ALA HB1 H 1 1.220 . . . . . . . . . . . . 4628 1 142 . 1 1 24 24 ALA HB2 H 1 1.220 . . . . . . . . . . . . 4628 1 143 . 1 1 24 24 ALA HB3 H 1 1.220 . . . . . . . . . . . . 4628 1 144 . 1 1 25 25 SER H H 1 8.719 . . . . . . . . . . . . 4628 1 145 . 1 1 25 25 SER HA H 1 4.623 . . . . . . . . . . . . 4628 1 146 . 1 1 25 25 SER HB2 H 1 3.834 . . . . . . . . . . . . 4628 1 147 . 1 1 25 25 SER HB3 H 1 3.834 . . . . . . . . . . . . 4628 1 148 . 1 1 26 26 GLY H H 1 8.478 . . . . . . . . . . . . 4628 1 149 . 1 1 26 26 GLY HA2 H 1 4.413 . . . . . . . . . . . . 4628 1 150 . 1 1 26 26 GLY HA3 H 1 3.818 . . . . . . . . . . . . 4628 1 151 . 1 1 27 27 ARG H H 1 8.165 . . . . . . . . . . . . 4628 1 152 . 1 1 27 27 ARG HA H 1 4.369 . . . . . . . . . . . . 4628 1 153 . 1 1 27 27 ARG HB2 H 1 1.745 . . . . . . . . . . . . 4628 1 154 . 1 1 27 27 ARG HB3 H 1 1.541 . . . . . . . . . . . . 4628 1 155 . 1 1 27 27 ARG HG2 H 1 1.447 . . . . . . . . . . . . 4628 1 156 . 1 1 27 27 ARG HG3 H 1 1.447 . . . . . . . . . . . . 4628 1 157 . 1 1 27 27 ARG HD2 H 1 3.020 . . . . . . . . . . . . 4628 1 158 . 1 1 27 27 ARG HD3 H 1 3.020 . . . . . . . . . . . . 4628 1 159 . 1 1 28 28 THR H H 1 8.148 . . . . . . . . . . . . 4628 1 160 . 1 1 28 28 THR HA H 1 4.209 . . . . . . . . . . . . 4628 1 161 . 1 1 28 28 THR HB H 1 4.049 . . . . . . . . . . . . 4628 1 162 . 1 1 28 28 THR HG21 H 1 0.996 . . . . . . . . . . . . 4628 1 163 . 1 1 28 28 THR HG22 H 1 0.996 . . . . . . . . . . . . 4628 1 164 . 1 1 28 28 THR HG23 H 1 0.996 . . . . . . . . . . . . 4628 1 165 . 1 1 29 29 GLY H H 1 8.406 . . . . . . . . . . . . 4628 1 166 . 1 1 29 29 GLY HA2 H 1 4.025 . . . . . . . . . . . . 4628 1 167 . 1 1 29 29 GLY HA3 H 1 3.933 . . . . . . . . . . . . 4628 1 168 . 1 1 30 30 SER H H 1 8.279 . . . . . . . . . . . . 4628 1 169 . 1 1 30 30 SER HA H 1 4.762 . . . . . . . . . . . . 4628 1 170 . 1 1 30 30 SER HB2 H 1 4.335 . . . . . . . . . . . . 4628 1 171 . 1 1 30 30 SER HB3 H 1 3.698 . . . . . . . . . . . . 4628 1 172 . 1 1 31 31 THR H H 1 7.887 . . . . . . . . . . . . 4628 1 173 . 1 1 31 31 THR HA H 1 3.831 . . . . . . . . . . . . 4628 1 174 . 1 1 32 32 TYR H H 1 6.913 . . . . . . . . . . . . 4628 1 175 . 1 1 32 32 TYR HA H 1 4.617 . . . . . . . . . . . . 4628 1 176 . 1 1 32 32 TYR HB2 H 1 3.158 . . . . . . . . . . . . 4628 1 177 . 1 1 32 32 TYR HB3 H 1 3.069 . . . . . . . . . . . . 4628 1 178 . 1 1 32 32 TYR HE1 H 1 6.769 . . . . . . . . . . . . 4628 1 179 . 1 1 32 32 TYR HH H 1 7.333 . . . . . . . . . . . . 4628 1 180 . 1 1 33 33 ASP H H 1 9.039 . . . . . . . . . . . . 4628 1 181 . 1 1 33 33 ASP HA H 1 4.904 . . . . . . . . . . . . 4628 1 182 . 1 1 33 33 ASP HB2 H 1 2.501 . . . . . . . . . . . . 4628 1 183 . 1 1 33 33 ASP HB3 H 1 2.025 . . . . . . . . . . . . 4628 1 184 . 1 1 34 34 MET H H 1 8.496 . . . . . . . . . . . . 4628 1 185 . 1 1 34 34 MET HA H 1 5.660 . . . . . . . . . . . . 4628 1 186 . 1 1 34 34 MET HB2 H 1 2.127 . . . . . . . . . . . . 4628 1 187 . 1 1 34 34 MET HB3 H 1 1.680 . . . . . . . . . . . . 4628 1 188 . 1 1 34 34 MET HG2 H 1 2.615 . . . . . . . . . . . . 4628 1 189 . 1 1 34 34 MET HG3 H 1 2.465 . . . . . . . . . . . . 4628 1 190 . 1 1 35 35 GLY H H 1 8.886 . . . . . . . . . . . . 4628 1 191 . 1 1 35 35 GLY HA2 H 1 4.725 . . . . . . . . . . . . 4628 1 192 . 1 1 35 35 GLY HA3 H 1 3.564 . . . . . . . . . . . . 4628 1 193 . 1 1 36 36 TRP H H 1 8.956 . . . . . . . . . . . . 4628 1 194 . 1 1 36 36 TRP HA H 1 5.406 . . . . . . . . . . . . 4628 1 195 . 1 1 36 36 TRP HB2 H 1 3.199 . . . . . . . . . . . . 4628 1 196 . 1 1 36 36 TRP HB3 H 1 2.736 . . . . . . . . . . . . 4628 1 197 . 1 1 36 36 TRP HD1 H 1 6.821 . . . . . . . . . . . . 4628 1 198 . 1 1 36 36 TRP HE3 H 1 7.644 . . . . . . . . . . . . 4628 1 199 . 1 1 36 36 TRP HE1 H 1 7.518 . . . . . . . . . . . . 4628 1 200 . 1 1 36 36 TRP HZ3 H 1 7.007 . . . . . . . . . . . . 4628 1 201 . 1 1 36 36 TRP HZ2 H 1 7.468 . . . . . . . . . . . . 4628 1 202 . 1 1 36 36 TRP HH2 H 1 7.168 . . . . . . . . . . . . 4628 1 203 . 1 1 37 37 PHE H H 1 9.878 . . . . . . . . . . . . 4628 1 204 . 1 1 37 37 PHE HA H 1 5.228 . . . . . . . . . . . . 4628 1 205 . 1 1 37 37 PHE HB2 H 1 2.934 . . . . . . . . . . . . 4628 1 206 . 1 1 37 37 PHE HB3 H 1 2.825 . . . . . . . . . . . . 4628 1 207 . 1 1 37 37 PHE HD1 H 1 6.990 . . . . . . . . . . . . 4628 1 208 . 1 1 37 37 PHE HE1 H 1 6.386 . . . . . . . . . . . . 4628 1 209 . 1 1 37 37 PHE HZ H 1 5.058 . . . . . . . . . . . . 4628 1 210 . 1 1 38 38 ARG H H 1 9.508 . . . . . . . . . . . . 4628 1 211 . 1 1 38 38 ARG HA H 1 5.637 . . . . . . . . . . . . 4628 1 212 . 1 1 38 38 ARG HB2 H 1 0.781 . . . . . . . . . . . . 4628 1 213 . 1 1 38 38 ARG HB3 H 1 0.713 . . . . . . . . . . . . 4628 1 214 . 1 1 38 38 ARG HG2 H 1 1.298 . . . . . . . . . . . . 4628 1 215 . 1 1 38 38 ARG HG3 H 1 1.155 . . . . . . . . . . . . 4628 1 216 . 1 1 38 38 ARG HD2 H 1 2.660 . . . . . . . . . . . . 4628 1 217 . 1 1 38 38 ARG HD3 H 1 2.636 . . . . . . . . . . . . 4628 1 218 . 1 1 39 39 GLN H H 1 8.453 . . . . . . . . . . . . 4628 1 219 . 1 1 39 39 GLN HA H 1 4.735 . . . . . . . . . . . . 4628 1 220 . 1 1 39 39 GLN HB2 H 1 1.911 . . . . . . . . . . . . 4628 1 221 . 1 1 39 39 GLN HB3 H 1 1.911 . . . . . . . . . . . . 4628 1 222 . 1 1 39 39 GLN HG2 H 1 2.202 . . . . . . . . . . . . 4628 1 223 . 1 1 39 39 GLN HG3 H 1 2.064 . . . . . . . . . . . . 4628 1 224 . 1 1 39 39 GLN HE21 H 1 7.763 . . . . . . . . . . . . 4628 1 225 . 1 1 39 39 GLN HE22 H 1 6.771 . . . . . . . . . . . . 4628 1 226 . 1 1 40 40 ALA H H 1 9.281 . . . . . . . . . . . . 4628 1 227 . 1 1 40 40 ALA HA H 1 4.804 . . . . . . . . . . . . 4628 1 228 . 1 1 40 40 ALA HB1 H 1 1.435 . . . . . . . . . . . . 4628 1 229 . 1 1 40 40 ALA HB2 H 1 1.435 . . . . . . . . . . . . 4628 1 230 . 1 1 40 40 ALA HB3 H 1 1.435 . . . . . . . . . . . . 4628 1 231 . 1 1 41 41 PRO HA H 1 4.302 . . . . . . . . . . . . 4628 1 232 . 1 1 41 41 PRO HB2 H 1 2.283 . . . . . . . . . . . . 4628 1 233 . 1 1 41 41 PRO HB3 H 1 2.154 . . . . . . . . . . . . 4628 1 234 . 1 1 41 41 PRO HG2 H 1 2.002 . . . . . . . . . . . . 4628 1 235 . 1 1 41 41 PRO HG3 H 1 1.912 . . . . . . . . . . . . 4628 1 236 . 1 1 41 41 PRO HD2 H 1 3.830 . . . . . . . . . . . . 4628 1 237 . 1 1 41 41 PRO HD3 H 1 3.639 . . . . . . . . . . . . 4628 1 238 . 1 1 42 42 GLY H H 1 8.703 . . . . . . . . . . . . 4628 1 239 . 1 1 42 42 GLY HA2 H 1 4.108 . . . . . . . . . . . . 4628 1 240 . 1 1 42 42 GLY HA3 H 1 3.736 . . . . . . . . . . . . 4628 1 241 . 1 1 43 43 LYS H H 1 7.963 . . . . . . . . . . . . 4628 1 242 . 1 1 43 43 LYS HA H 1 4.802 . . . . . . . . . . . . 4628 1 243 . 1 1 43 43 LYS HB2 H 1 2.031 . . . . . . . . . . . . 4628 1 244 . 1 1 43 43 LYS HB3 H 1 1.900 . . . . . . . . . . . . 4628 1 245 . 1 1 43 43 LYS HG2 H 1 1.690 . . . . . . . . . . . . 4628 1 246 . 1 1 43 43 LYS HG3 H 1 1.690 . . . . . . . . . . . . 4628 1 247 . 1 1 43 43 LYS HD2 H 1 1.428 . . . . . . . . . . . . 4628 1 248 . 1 1 43 43 LYS HD3 H 1 1.308 . . . . . . . . . . . . 4628 1 249 . 1 1 43 43 LYS HE2 H 1 3.017 . . . . . . . . . . . . 4628 1 250 . 1 1 43 43 LYS HE3 H 1 3.017 . . . . . . . . . . . . 4628 1 251 . 1 1 44 44 GLU H H 1 8.308 . . . . . . . . . . . . 4628 1 252 . 1 1 44 44 GLU HA H 1 4.337 . . . . . . . . . . . . 4628 1 253 . 1 1 44 44 GLU HB2 H 1 1.925 . . . . . . . . . . . . 4628 1 254 . 1 1 44 44 GLU HB3 H 1 1.925 . . . . . . . . . . . . 4628 1 255 . 1 1 44 44 GLU HG2 H 1 2.386 . . . . . . . . . . . . 4628 1 256 . 1 1 44 44 GLU HG3 H 1 2.386 . . . . . . . . . . . . 4628 1 257 . 1 1 45 45 ARG H H 1 8.704 . . . . . . . . . . . . 4628 1 258 . 1 1 45 45 ARG HA H 1 4.389 . . . . . . . . . . . . 4628 1 259 . 1 1 45 45 ARG HB2 H 1 1.674 . . . . . . . . . . . . 4628 1 260 . 1 1 45 45 ARG HB3 H 1 1.674 . . . . . . . . . . . . 4628 1 261 . 1 1 45 45 ARG HG2 H 1 1.488 . . . . . . . . . . . . 4628 1 262 . 1 1 45 45 ARG HG3 H 1 1.488 . . . . . . . . . . . . 4628 1 263 . 1 1 45 45 ARG HD2 H 1 2.649 . . . . . . . . . . . . 4628 1 264 . 1 1 45 45 ARG HD3 H 1 2.610 . . . . . . . . . . . . 4628 1 265 . 1 1 45 45 ARG HE H 1 6.648 . . . . . . . . . . . . 4628 1 266 . 1 1 46 46 GLU H H 1 9.403 . . . . . . . . . . . . 4628 1 267 . 1 1 46 46 GLU HA H 1 5.004 . . . . . . . . . . . . 4628 1 268 . 1 1 46 46 GLU HB2 H 1 2.045 . . . . . . . . . . . . 4628 1 269 . 1 1 46 46 GLU HB3 H 1 2.045 . . . . . . . . . . . . 4628 1 270 . 1 1 46 46 GLU HG2 H 1 2.302 . . . . . . . . . . . . 4628 1 271 . 1 1 46 46 GLU HG3 H 1 2.165 . . . . . . . . . . . . 4628 1 272 . 1 1 47 47 SER H H 1 8.919 . . . . . . . . . . . . 4628 1 273 . 1 1 47 47 SER HA H 1 4.733 . . . . . . . . . . . . 4628 1 274 . 1 1 47 47 SER HB2 H 1 3.856 . . . . . . . . . . . . 4628 1 275 . 1 1 47 47 SER HB3 H 1 3.665 . . . . . . . . . . . . 4628 1 276 . 1 1 48 48 VAL H H 1 8.451 . . . . . . . . . . . . 4628 1 277 . 1 1 48 48 VAL HA H 1 4.208 . . . . . . . . . . . . 4628 1 278 . 1 1 48 48 VAL HB H 1 1.995 . . . . . . . . . . . . 4628 1 279 . 1 1 48 48 VAL HG11 H 1 1.165 . . . . . . . . . . . . 4628 1 280 . 1 1 48 48 VAL HG12 H 1 1.165 . . . . . . . . . . . . 4628 1 281 . 1 1 48 48 VAL HG13 H 1 1.165 . . . . . . . . . . . . 4628 1 282 . 1 1 48 48 VAL HG21 H 1 0.966 . . . . . . . . . . . . 4628 1 283 . 1 1 48 48 VAL HG22 H 1 0.966 . . . . . . . . . . . . 4628 1 284 . 1 1 48 48 VAL HG23 H 1 0.966 . . . . . . . . . . . . 4628 1 285 . 1 1 49 49 ALA H H 1 7.667 . . . . . . . . . . . . 4628 1 286 . 1 1 49 49 ALA HA H 1 5.362 . . . . . . . . . . . . 4628 1 287 . 1 1 49 49 ALA HB1 H 1 1.411 . . . . . . . . . . . . 4628 1 288 . 1 1 49 49 ALA HB2 H 1 1.411 . . . . . . . . . . . . 4628 1 289 . 1 1 49 49 ALA HB3 H 1 1.411 . . . . . . . . . . . . 4628 1 290 . 1 1 50 50 ALA H H 1 9.017 . . . . . . . . . . . . 4628 1 291 . 1 1 50 50 ALA HA H 1 5.209 . . . . . . . . . . . . 4628 1 292 . 1 1 50 50 ALA HB1 H 1 1.528 . . . . . . . . . . . . 4628 1 293 . 1 1 50 50 ALA HB2 H 1 1.528 . . . . . . . . . . . . 4628 1 294 . 1 1 50 50 ALA HB3 H 1 1.528 . . . . . . . . . . . . 4628 1 295 . 1 1 51 51 ILE H H 1 9.301 . . . . . . . . . . . . 4628 1 296 . 1 1 51 51 ILE HA H 1 5.293 . . . . . . . . . . . . 4628 1 297 . 1 1 51 51 ILE HB H 1 1.724 . . . . . . . . . . . . 4628 1 298 . 1 1 51 51 ILE HG21 H 1 0.993 . . . . . . . . . . . . 4628 1 299 . 1 1 51 51 ILE HG22 H 1 0.993 . . . . . . . . . . . . 4628 1 300 . 1 1 51 51 ILE HG23 H 1 0.993 . . . . . . . . . . . . 4628 1 301 . 1 1 52 52 ASN H H 1 8.268 . . . . . . . . . . . . 4628 1 302 . 1 1 52 52 ASN HA H 1 5.328 . . . . . . . . . . . . 4628 1 303 . 1 1 52 52 ASN HB2 H 1 3.366 . . . . . . . . . . . . 4628 1 304 . 1 1 52 52 ASN HB3 H 1 2.841 . . . . . . . . . . . . 4628 1 305 . 1 1 53 53 TRP H H 1 8.791 . . . . . . . . . . . . 4628 1 306 . 1 1 53 53 TRP HA H 1 3.938 . . . . . . . . . . . . 4628 1 307 . 1 1 53 53 TRP HB2 H 1 3.230 . . . . . . . . . . . . 4628 1 308 . 1 1 53 53 TRP HB3 H 1 3.051 . . . . . . . . . . . . 4628 1 309 . 1 1 53 53 TRP HD1 H 1 7.226 . . . . . . . . . . . . 4628 1 310 . 1 1 53 53 TRP HE1 H 1 10.080 . . . . . . . . . . . . 4628 1 311 . 1 1 56 56 ALA H H 1 8.481 . . . . . . . . . . . . 4628 1 312 . 1 1 56 56 ALA HA H 1 4.190 . . . . . . . . . . . . 4628 1 313 . 1 1 56 56 ALA HB1 H 1 1.447 . . . . . . . . . . . . 4628 1 314 . 1 1 56 56 ALA HB2 H 1 1.447 . . . . . . . . . . . . 4628 1 315 . 1 1 56 56 ALA HB3 H 1 1.447 . . . . . . . . . . . . 4628 1 316 . 1 1 57 57 ARG H H 1 8.246 . . . . . . . . . . . . 4628 1 317 . 1 1 57 57 ARG HA H 1 4.658 . . . . . . . . . . . . 4628 1 318 . 1 1 57 57 ARG HB2 H 1 1.586 . . . . . . . . . . . . 4628 1 319 . 1 1 57 57 ARG HB3 H 1 1.586 . . . . . . . . . . . . 4628 1 320 . 1 1 58 58 THR H H 1 8.165 . . . . . . . . . . . . 4628 1 321 . 1 1 58 58 THR HA H 1 5.171 . . . . . . . . . . . . 4628 1 322 . 1 1 58 58 THR HB H 1 3.833 . . . . . . . . . . . . 4628 1 323 . 1 1 58 58 THR HG21 H 1 1.171 . . . . . . . . . . . . 4628 1 324 . 1 1 58 58 THR HG22 H 1 1.171 . . . . . . . . . . . . 4628 1 325 . 1 1 58 58 THR HG23 H 1 1.171 . . . . . . . . . . . . 4628 1 326 . 1 1 59 59 TYR H H 1 8.308 . . . . . . . . . . . . 4628 1 327 . 1 1 59 59 TYR HA H 1 4.718 . . . . . . . . . . . . 4628 1 328 . 1 1 59 59 TYR HB2 H 1 3.013 . . . . . . . . . . . . 4628 1 329 . 1 1 59 59 TYR HB3 H 1 2.525 . . . . . . . . . . . . 4628 1 330 . 1 1 59 59 TYR HE1 H 1 6.616 . . . . . . . . . . . . 4628 1 331 . 1 1 59 59 TYR HH H 1 6.833 . . . . . . . . . . . . 4628 1 332 . 1 1 60 60 TYR H H 1 7.622 . . . . . . . . . . . . 4628 1 333 . 1 1 60 60 TYR HA H 1 4.813 . . . . . . . . . . . . 4628 1 334 . 1 1 60 60 TYR HB2 H 1 2.820 . . . . . . . . . . . . 4628 1 335 . 1 1 60 60 TYR HB3 H 1 2.334 . . . . . . . . . . . . 4628 1 336 . 1 1 60 60 TYR HE1 H 1 6.737 . . . . . . . . . . . . 4628 1 337 . 1 1 60 60 TYR HH H 1 7.038 . . . . . . . . . . . . 4628 1 338 . 1 1 61 61 ALA H H 1 8.111 . . . . . . . . . . . . 4628 1 339 . 1 1 61 61 ALA HA H 1 4.330 . . . . . . . . . . . . 4628 1 340 . 1 1 61 61 ALA HB1 H 1 1.664 . . . . . . . . . . . . 4628 1 341 . 1 1 61 61 ALA HB2 H 1 1.664 . . . . . . . . . . . . 4628 1 342 . 1 1 61 61 ALA HB3 H 1 1.664 . . . . . . . . . . . . 4628 1 343 . 1 1 62 62 SER H H 1 9.076 . . . . . . . . . . . . 4628 1 344 . 1 1 62 62 SER HA H 1 3.988 . . . . . . . . . . . . 4628 1 345 . 1 1 62 62 SER HB2 H 1 3.262 . . . . . . . . . . . . 4628 1 346 . 1 1 62 62 SER HB3 H 1 3.125 . . . . . . . . . . . . 4628 1 347 . 1 1 63 63 SER H H 1 8.089 . . . . . . . . . . . . 4628 1 348 . 1 1 63 63 SER HA H 1 4.227 . . . . . . . . . . . . 4628 1 349 . 1 1 63 63 SER HB2 H 1 3.853 . . . . . . . . . . . . 4628 1 350 . 1 1 63 63 SER HB3 H 1 3.853 . . . . . . . . . . . . 4628 1 351 . 1 1 64 64 VAL H H 1 7.304 . . . . . . . . . . . . 4628 1 352 . 1 1 64 64 VAL HA H 1 4.127 . . . . . . . . . . . . 4628 1 353 . 1 1 64 64 VAL HB H 1 0.960 . . . . . . . . . . . . 4628 1 354 . 1 1 64 64 VAL HG11 H 1 0.274 . . . . . . . . . . . . 4628 1 355 . 1 1 64 64 VAL HG12 H 1 0.274 . . . . . . . . . . . . 4628 1 356 . 1 1 64 64 VAL HG13 H 1 0.274 . . . . . . . . . . . . 4628 1 357 . 1 1 64 64 VAL HG21 H 1 0.274 . . . . . . . . . . . . 4628 1 358 . 1 1 64 64 VAL HG22 H 1 0.274 . . . . . . . . . . . . 4628 1 359 . 1 1 64 64 VAL HG23 H 1 0.274 . . . . . . . . . . . . 4628 1 360 . 1 1 65 65 ARG H H 1 7.199 . . . . . . . . . . . . 4628 1 361 . 1 1 65 65 ARG HA H 1 3.648 . . . . . . . . . . . . 4628 1 362 . 1 1 65 65 ARG HB2 H 1 1.764 . . . . . . . . . . . . 4628 1 363 . 1 1 65 65 ARG HB3 H 1 1.734 . . . . . . . . . . . . 4628 1 364 . 1 1 65 65 ARG HG2 H 1 1.580 . . . . . . . . . . . . 4628 1 365 . 1 1 65 65 ARG HG3 H 1 1.580 . . . . . . . . . . . . 4628 1 366 . 1 1 65 65 ARG HD2 H 1 3.210 . . . . . . . . . . . . 4628 1 367 . 1 1 65 65 ARG HD3 H 1 3.210 . . . . . . . . . . . . 4628 1 368 . 1 1 65 65 ARG HE H 1 7.124 . . . . . . . . . . . . 4628 1 369 . 1 1 66 66 GLY H H 1 9.201 . . . . . . . . . . . . 4628 1 370 . 1 1 66 66 GLY HA2 H 1 4.292 . . . . . . . . . . . . 4628 1 371 . 1 1 66 66 GLY HA3 H 1 3.534 . . . . . . . . . . . . 4628 1 372 . 1 1 67 67 ARG H H 1 7.710 . . . . . . . . . . . . 4628 1 373 . 1 1 67 67 ARG HA H 1 4.604 . . . . . . . . . . . . 4628 1 374 . 1 1 67 67 ARG HB2 H 1 1.622 . . . . . . . . . . . . 4628 1 375 . 1 1 67 67 ARG HB3 H 1 1.622 . . . . . . . . . . . . 4628 1 376 . 1 1 67 67 ARG HG2 H 1 1.482 . . . . . . . . . . . . 4628 1 377 . 1 1 67 67 ARG HG3 H 1 1.407 . . . . . . . . . . . . 4628 1 378 . 1 1 67 67 ARG HD2 H 1 3.325 . . . . . . . . . . . . 4628 1 379 . 1 1 67 67 ARG HD3 H 1 3.325 . . . . . . . . . . . . 4628 1 380 . 1 1 67 67 ARG HE H 1 6.791 . . . . . . . . . . . . 4628 1 381 . 1 1 68 68 PHE H H 1 7.619 . . . . . . . . . . . . 4628 1 382 . 1 1 68 68 PHE HA H 1 6.116 . . . . . . . . . . . . 4628 1 383 . 1 1 68 68 PHE HB2 H 1 2.955 . . . . . . . . . . . . 4628 1 384 . 1 1 68 68 PHE HB3 H 1 2.955 . . . . . . . . . . . . 4628 1 385 . 1 1 68 68 PHE HZ H 1 7.092 . . . . . . . . . . . . 4628 1 386 . 1 1 68 68 PHE HE2 H 1 7.045 . . . . . . . . . . . . 4628 1 387 . 1 1 68 68 PHE HD2 H 1 7.304 . . . . . . . . . . . . 4628 1 388 . 1 1 69 69 THR H H 1 8.890 . . . . . . . . . . . . 4628 1 389 . 1 1 69 69 THR HA H 1 5.143 . . . . . . . . . . . . 4628 1 390 . 1 1 69 69 THR HB H 1 3.887 . . . . . . . . . . . . 4628 1 391 . 1 1 69 69 THR HG21 H 1 1.198 . . . . . . . . . . . . 4628 1 392 . 1 1 69 69 THR HG22 H 1 1.198 . . . . . . . . . . . . 4628 1 393 . 1 1 69 69 THR HG23 H 1 1.198 . . . . . . . . . . . . 4628 1 394 . 1 1 70 70 ILE H H 1 9.450 . . . . . . . . . . . . 4628 1 395 . 1 1 70 70 ILE HA H 1 5.751 . . . . . . . . . . . . 4628 1 396 . 1 1 70 70 ILE HB H 1 1.610 . . . . . . . . . . . . 4628 1 397 . 1 1 70 70 ILE HG12 H 1 1.172 . . . . . . . . . . . . 4628 1 398 . 1 1 70 70 ILE HG21 H 1 1.010 . . . . . . . . . . . . 4628 1 399 . 1 1 70 70 ILE HG22 H 1 1.010 . . . . . . . . . . . . 4628 1 400 . 1 1 70 70 ILE HG23 H 1 1.010 . . . . . . . . . . . . 4628 1 401 . 1 1 70 70 ILE HD11 H 1 0.745 . . . . . . . . . . . . 4628 1 402 . 1 1 70 70 ILE HD12 H 1 0.745 . . . . . . . . . . . . 4628 1 403 . 1 1 70 70 ILE HD13 H 1 0.745 . . . . . . . . . . . . 4628 1 404 . 1 1 71 71 SER H H 1 8.555 . . . . . . . . . . . . 4628 1 405 . 1 1 71 71 SER HA H 1 4.687 . . . . . . . . . . . . 4628 1 406 . 1 1 71 71 SER HB2 H 1 3.933 . . . . . . . . . . . . 4628 1 407 . 1 1 71 71 SER HB3 H 1 3.933 . . . . . . . . . . . . 4628 1 408 . 1 1 72 72 ARG H H 1 9.368 . . . . . . . . . . . . 4628 1 409 . 1 1 72 72 ARG HA H 1 5.346 . . . . . . . . . . . . 4628 1 410 . 1 1 73 73 ASP H H 1 8.842 . . . . . . . . . . . . 4628 1 411 . 1 1 73 73 ASP HA H 1 4.941 . . . . . . . . . . . . 4628 1 412 . 1 1 73 73 ASP HB2 H 1 3.076 . . . . . . . . . . . . 4628 1 413 . 1 1 73 73 ASP HB3 H 1 2.672 . . . . . . . . . . . . 4628 1 414 . 1 1 74 74 ASN H H 1 9.182 . . . . . . . . . . . . 4628 1 415 . 1 1 74 74 ASN HA H 1 4.609 . . . . . . . . . . . . 4628 1 416 . 1 1 74 74 ASN HB2 H 1 2.785 . . . . . . . . . . . . 4628 1 417 . 1 1 74 74 ASN HB3 H 1 2.692 . . . . . . . . . . . . 4628 1 418 . 1 1 74 74 ASN HD21 H 1 7.214 . . . . . . . . . . . . 4628 1 419 . 1 1 74 74 ASN HD22 H 1 6.514 . . . . . . . . . . . . 4628 1 420 . 1 1 75 75 ALA H H 1 8.504 . . . . . . . . . . . . 4628 1 421 . 1 1 75 75 ALA HA H 1 4.330 . . . . . . . . . . . . 4628 1 422 . 1 1 75 75 ALA HB1 H 1 1.579 . . . . . . . . . . . . 4628 1 423 . 1 1 75 75 ALA HB2 H 1 1.579 . . . . . . . . . . . . 4628 1 424 . 1 1 75 75 ALA HB3 H 1 1.579 . . . . . . . . . . . . 4628 1 425 . 1 1 76 76 LYS H H 1 7.407 . . . . . . . . . . . . 4628 1 426 . 1 1 76 76 LYS HA H 1 4.387 . . . . . . . . . . . . 4628 1 427 . 1 1 76 76 LYS HB2 H 1 1.510 . . . . . . . . . . . . 4628 1 428 . 1 1 76 76 LYS HB3 H 1 1.510 . . . . . . . . . . . . 4628 1 429 . 1 1 77 77 LYS H H 1 8.089 . . . . . . . . . . . . 4628 1 430 . 1 1 77 77 LYS HA H 1 4.113 . . . . . . . . . . . . 4628 1 431 . 1 1 78 78 THR H H 1 7.712 . . . . . . . . . . . . 4628 1 432 . 1 1 78 78 THR HA H 1 5.531 . . . . . . . . . . . . 4628 1 433 . 1 1 78 78 THR HB H 1 3.479 . . . . . . . . . . . . 4628 1 434 . 1 1 78 78 THR HG21 H 1 0.613 . . . . . . . . . . . . 4628 1 435 . 1 1 78 78 THR HG22 H 1 0.613 . . . . . . . . . . . . 4628 1 436 . 1 1 78 78 THR HG23 H 1 0.613 . . . . . . . . . . . . 4628 1 437 . 1 1 79 79 VAL H H 1 8.893 . . . . . . . . . . . . 4628 1 438 . 1 1 79 79 VAL HA H 1 5.060 . . . . . . . . . . . . 4628 1 439 . 1 1 79 79 VAL HB H 1 2.332 . . . . . . . . . . . . 4628 1 440 . 1 1 79 79 VAL HG11 H 1 1.145 . . . . . . . . . . . . 4628 1 441 . 1 1 79 79 VAL HG12 H 1 1.145 . . . . . . . . . . . . 4628 1 442 . 1 1 79 79 VAL HG13 H 1 1.145 . . . . . . . . . . . . 4628 1 443 . 1 1 79 79 VAL HG21 H 1 0.985 . . . . . . . . . . . . 4628 1 444 . 1 1 79 79 VAL HG22 H 1 0.985 . . . . . . . . . . . . 4628 1 445 . 1 1 79 79 VAL HG23 H 1 0.985 . . . . . . . . . . . . 4628 1 446 . 1 1 80 80 TYR H H 1 9.188 . . . . . . . . . . . . 4628 1 447 . 1 1 80 80 TYR HA H 1 5.685 . . . . . . . . . . . . 4628 1 448 . 1 1 80 80 TYR HB2 H 1 2.885 . . . . . . . . . . . . 4628 1 449 . 1 1 80 80 TYR HB3 H 1 2.759 . . . . . . . . . . . . 4628 1 450 . 1 1 80 80 TYR HD1 H 1 6.972 . . . . . . . . . . . . 4628 1 451 . 1 1 80 80 TYR HE1 H 1 6.705 . . . . . . . . . . . . 4628 1 452 . 1 1 81 81 LEU H H 1 8.876 . . . . . . . . . . . . 4628 1 453 . 1 1 81 81 LEU HA H 1 4.808 . . . . . . . . . . . . 4628 1 454 . 1 1 81 81 LEU HB2 H 1 0.876 . . . . . . . . . . . . 4628 1 455 . 1 1 81 81 LEU HB3 H 1 0.876 . . . . . . . . . . . . 4628 1 456 . 1 1 81 81 LEU HG H 1 0.630 . . . . . . . . . . . . 4628 1 457 . 1 1 81 81 LEU HD11 H 1 0.289 . . . . . . . . . . . . 4628 1 458 . 1 1 81 81 LEU HD12 H 1 0.289 . . . . . . . . . . . . 4628 1 459 . 1 1 81 81 LEU HD13 H 1 0.289 . . . . . . . . . . . . 4628 1 460 . 1 1 81 81 LEU HD21 H 1 -0.356 . . . . . . . . . . . . 4628 1 461 . 1 1 81 81 LEU HD22 H 1 -0.356 . . . . . . . . . . . . 4628 1 462 . 1 1 81 81 LEU HD23 H 1 -0.356 . . . . . . . . . . . . 4628 1 463 . 1 1 82 82 GLN H H 1 9.057 . . . . . . . . . . . . 4628 1 464 . 1 1 82 82 GLN HA H 1 4.254 . . . . . . . . . . . . 4628 1 465 . 1 1 82 82 GLN HB2 H 1 2.073 . . . . . . . . . . . . 4628 1 466 . 1 1 82 82 GLN HB3 H 1 1.923 . . . . . . . . . . . . 4628 1 467 . 1 1 82 82 GLN HG2 H 1 2.409 . . . . . . . . . . . . 4628 1 468 . 1 1 82 82 GLN HG3 H 1 2.409 . . . . . . . . . . . . 4628 1 469 . 1 1 82 82 GLN HE21 H 1 7.055 . . . . . . . . . . . . 4628 1 470 . 1 1 82 82 GLN HE22 H 1 6.937 . . . . . . . . . . . . 4628 1 471 . 1 1 83 83 MET H H 1 8.870 . . . . . . . . . . . . 4628 1 472 . 1 1 83 83 MET HA H 1 3.967 . . . . . . . . . . . . 4628 1 473 . 1 1 83 83 MET HB2 H 1 1.777 . . . . . . . . . . . . 4628 1 474 . 1 1 83 83 MET HB3 H 1 1.035 . . . . . . . . . . . . 4628 1 475 . 1 1 83 83 MET HG2 H 1 1.510 . . . . . . . . . . . . 4628 1 476 . 1 1 83 83 MET HG3 H 1 0.113 . . . . . . . . . . . . 4628 1 477 . 1 1 83 83 MET HE1 H 1 1.777 . . . . . . . . . . . . 4628 1 478 . 1 1 83 83 MET HE2 H 1 1.777 . . . . . . . . . . . . 4628 1 479 . 1 1 83 83 MET HE3 H 1 1.777 . . . . . . . . . . . . 4628 1 480 . 1 1 84 84 ASN H H 1 7.636 . . . . . . . . . . . . 4628 1 481 . 1 1 84 84 ASN HA H 1 5.164 . . . . . . . . . . . . 4628 1 482 . 1 1 84 84 ASN HB2 H 1 3.164 . . . . . . . . . . . . 4628 1 483 . 1 1 84 84 ASN HB3 H 1 2.808 . . . . . . . . . . . . 4628 1 484 . 1 1 84 84 ASN HD21 H 1 7.408 . . . . . . . . . . . . 4628 1 485 . 1 1 84 84 ASN HD22 H 1 6.818 . . . . . . . . . . . . 4628 1 486 . 1 1 85 85 SER H H 1 8.609 . . . . . . . . . . . . 4628 1 487 . 1 1 85 85 SER HA H 1 4.074 . . . . . . . . . . . . 4628 1 488 . 1 1 85 85 SER HB2 H 1 3.676 . . . . . . . . . . . . 4628 1 489 . 1 1 85 85 SER HB3 H 1 3.676 . . . . . . . . . . . . 4628 1 490 . 1 1 86 86 LEU H H 1 8.128 . . . . . . . . . . . . 4628 1 491 . 1 1 86 86 LEU HA H 1 3.979 . . . . . . . . . . . . 4628 1 492 . 1 1 86 86 LEU HB2 H 1 1.453 . . . . . . . . . . . . 4628 1 493 . 1 1 86 86 LEU HB3 H 1 1.314 . . . . . . . . . . . . 4628 1 494 . 1 1 86 86 LEU HG H 1 0.919 . . . . . . . . . . . . 4628 1 495 . 1 1 86 86 LEU HD11 H 1 0.555 . . . . . . . . . . . . 4628 1 496 . 1 1 86 86 LEU HD12 H 1 0.555 . . . . . . . . . . . . 4628 1 497 . 1 1 86 86 LEU HD13 H 1 0.555 . . . . . . . . . . . . 4628 1 498 . 1 1 86 86 LEU HD21 H 1 0.555 . . . . . . . . . . . . 4628 1 499 . 1 1 86 86 LEU HD22 H 1 0.555 . . . . . . . . . . . . 4628 1 500 . 1 1 86 86 LEU HD23 H 1 0.555 . . . . . . . . . . . . 4628 1 501 . 1 1 87 87 LYS H H 1 9.645 . . . . . . . . . . . . 4628 1 502 . 1 1 87 87 LYS HA H 1 4.897 . . . . . . . . . . . . 4628 1 503 . 1 1 87 87 LYS HB2 H 1 2.140 . . . . . . . . . . . . 4628 1 504 . 1 1 87 87 LYS HB3 H 1 2.140 . . . . . . . . . . . . 4628 1 505 . 1 1 87 87 LYS HG2 H 1 1.616 . . . . . . . . . . . . 4628 1 506 . 1 1 87 87 LYS HG3 H 1 1.616 . . . . . . . . . . . . 4628 1 507 . 1 1 87 87 LYS HD2 H 1 1.509 . . . . . . . . . . . . 4628 1 508 . 1 1 87 87 LYS HD3 H 1 1.509 . . . . . . . . . . . . 4628 1 509 . 1 1 88 88 PRO HA H 1 3.864 . . . . . . . . . . . . 4628 1 510 . 1 1 88 88 PRO HB2 H 1 2.147 . . . . . . . . . . . . 4628 1 511 . 1 1 88 88 PRO HB3 H 1 1.962 . . . . . . . . . . . . 4628 1 512 . 1 1 88 88 PRO HG2 H 1 2.296 . . . . . . . . . . . . 4628 1 513 . 1 1 88 88 PRO HG3 H 1 2.296 . . . . . . . . . . . . 4628 1 514 . 1 1 88 88 PRO HD2 H 1 3.652 . . . . . . . . . . . . 4628 1 515 . 1 1 88 88 PRO HD3 H 1 3.652 . . . . . . . . . . . . 4628 1 516 . 1 1 89 89 GLU H H 1 9.291 . . . . . . . . . . . . 4628 1 517 . 1 1 89 89 GLU HA H 1 4.345 . . . . . . . . . . . . 4628 1 518 . 1 1 89 89 GLU HB2 H 1 2.098 . . . . . . . . . . . . 4628 1 519 . 1 1 89 89 GLU HB3 H 1 2.098 . . . . . . . . . . . . 4628 1 520 . 1 1 89 89 GLU HG2 H 1 2.227 . . . . . . . . . . . . 4628 1 521 . 1 1 89 89 GLU HG3 H 1 2.227 . . . . . . . . . . . . 4628 1 522 . 1 1 90 90 ASP H H 1 8.752 . . . . . . . . . . . . 4628 1 523 . 1 1 90 90 ASP HA H 1 4.830 . . . . . . . . . . . . 4628 1 524 . 1 1 90 90 ASP HB2 H 1 3.124 . . . . . . . . . . . . 4628 1 525 . 1 1 90 90 ASP HB3 H 1 2.832 . . . . . . . . . . . . 4628 1 526 . 1 1 91 91 THR H H 1 7.936 . . . . . . . . . . . . 4628 1 527 . 1 1 91 91 THR HA H 1 4.457 . . . . . . . . . . . . 4628 1 528 . 1 1 91 91 THR HB H 1 4.356 . . . . . . . . . . . . 4628 1 529 . 1 1 91 91 THR HG21 H 1 1.545 . . . . . . . . . . . . 4628 1 530 . 1 1 91 91 THR HG22 H 1 1.545 . . . . . . . . . . . . 4628 1 531 . 1 1 91 91 THR HG23 H 1 1.545 . . . . . . . . . . . . 4628 1 532 . 1 1 91 91 THR HG1 H 1 5.886 . . . . . . . . . . . . 4628 1 533 . 1 1 92 92 ALA H H 1 9.189 . . . . . . . . . . . . 4628 1 534 . 1 1 92 92 ALA HA H 1 4.487 . . . . . . . . . . . . 4628 1 535 . 1 1 92 92 ALA HB1 H 1 1.148 . . . . . . . . . . . . 4628 1 536 . 1 1 92 92 ALA HB2 H 1 1.148 . . . . . . . . . . . . 4628 1 537 . 1 1 92 92 ALA HB3 H 1 1.148 . . . . . . . . . . . . 4628 1 538 . 1 1 93 93 VAL H H 1 7.537 . . . . . . . . . . . . 4628 1 539 . 1 1 93 93 VAL HA H 1 4.465 . . . . . . . . . . . . 4628 1 540 . 1 1 93 93 VAL HB H 1 2.000 . . . . . . . . . . . . 4628 1 541 . 1 1 93 93 VAL HG11 H 1 1.040 . . . . . . . . . . . . 4628 1 542 . 1 1 93 93 VAL HG12 H 1 1.040 . . . . . . . . . . . . 4628 1 543 . 1 1 93 93 VAL HG13 H 1 1.040 . . . . . . . . . . . . 4628 1 544 . 1 1 93 93 VAL HG21 H 1 0.873 . . . . . . . . . . . . 4628 1 545 . 1 1 93 93 VAL HG22 H 1 0.873 . . . . . . . . . . . . 4628 1 546 . 1 1 93 93 VAL HG23 H 1 0.873 . . . . . . . . . . . . 4628 1 547 . 1 1 94 94 TYR H H 1 9.766 . . . . . . . . . . . . 4628 1 548 . 1 1 94 94 TYR HA H 1 5.433 . . . . . . . . . . . . 4628 1 549 . 1 1 94 94 TYR HB2 H 1 3.098 . . . . . . . . . . . . 4628 1 550 . 1 1 94 94 TYR HB3 H 1 2.844 . . . . . . . . . . . . 4628 1 551 . 1 1 94 94 TYR HD1 H 1 7.046 . . . . . . . . . . . . 4628 1 552 . 1 1 94 94 TYR HD2 H 1 10.499 . . . . . . . . . . . . 4628 1 553 . 1 1 94 94 TYR HH H 1 6.842 . . . . . . . . . . . . 4628 1 554 . 1 1 95 95 THR H H 1 9.375 . . . . . . . . . . . . 4628 1 555 . 1 1 95 95 THR HA H 1 5.201 . . . . . . . . . . . . 4628 1 556 . 1 1 95 95 THR HB H 1 3.709 . . . . . . . . . . . . 4628 1 557 . 1 1 95 95 THR HG21 H 1 1.323 . . . . . . . . . . . . 4628 1 558 . 1 1 95 95 THR HG22 H 1 1.323 . . . . . . . . . . . . 4628 1 559 . 1 1 95 95 THR HG23 H 1 1.323 . . . . . . . . . . . . 4628 1 560 . 1 1 96 96 CYS H H 1 10.178 . . . . . . . . . . . . 4628 1 561 . 1 1 96 96 CYS HB2 H 1 2.199 . . . . . . . . . . . . 4628 1 562 . 1 1 96 96 CYS HB3 H 1 2.199 . . . . . . . . . . . . 4628 1 563 . 1 1 97 97 GLY H H 1 8.593 . . . . . . . . . . . . 4628 1 564 . 1 1 97 97 GLY HA2 H 1 4.880 . . . . . . . . . . . . 4628 1 565 . 1 1 97 97 GLY HA3 H 1 4.880 . . . . . . . . . . . . 4628 1 566 . 1 1 98 98 ALA H H 1 8.142 . . . . . . . . . . . . 4628 1 567 . 1 1 98 98 ALA HA H 1 5.525 . . . . . . . . . . . . 4628 1 568 . 1 1 98 98 ALA HB1 H 1 1.228 . . . . . . . . . . . . 4628 1 569 . 1 1 98 98 ALA HB2 H 1 1.228 . . . . . . . . . . . . 4628 1 570 . 1 1 98 98 ALA HB3 H 1 1.228 . . . . . . . . . . . . 4628 1 571 . 1 1 99 99 GLY H H 1 7.858 . . . . . . . . . . . . 4628 1 572 . 1 1 99 99 GLY HA2 H 1 4.032 . . . . . . . . . . . . 4628 1 573 . 1 1 99 99 GLY HA3 H 1 4.032 . . . . . . . . . . . . 4628 1 574 . 1 1 100 100 GLU H H 1 7.864 . . . . . . . . . . . . 4628 1 575 . 1 1 100 100 GLU HA H 1 4.580 . . . . . . . . . . . . 4628 1 576 . 1 1 100 100 GLU HB2 H 1 1.891 . . . . . . . . . . . . 4628 1 577 . 1 1 100 100 GLU HB3 H 1 1.891 . . . . . . . . . . . . 4628 1 578 . 1 1 100 100 GLU HG2 H 1 2.132 . . . . . . . . . . . . 4628 1 579 . 1 1 100 100 GLU HG3 H 1 2.132 . . . . . . . . . . . . 4628 1 580 . 1 1 101 101 GLY H H 1 8.980 . . . . . . . . . . . . 4628 1 581 . 1 1 101 101 GLY HA2 H 1 3.799 . . . . . . . . . . . . 4628 1 582 . 1 1 101 101 GLY HA3 H 1 3.799 . . . . . . . . . . . . 4628 1 583 . 1 1 102 102 GLY H H 1 8.407 . . . . . . . . . . . . 4628 1 584 . 1 1 102 102 GLY HA2 H 1 4.153 . . . . . . . . . . . . 4628 1 585 . 1 1 102 102 GLY HA3 H 1 3.278 . . . . . . . . . . . . 4628 1 586 . 1 1 103 103 THR H H 1 7.236 . . . . . . . . . . . . 4628 1 587 . 1 1 103 103 THR HA H 1 4.314 . . . . . . . . . . . . 4628 1 588 . 1 1 103 103 THR HB H 1 4.083 . . . . . . . . . . . . 4628 1 589 . 1 1 103 103 THR HG21 H 1 1.123 . . . . . . . . . . . . 4628 1 590 . 1 1 103 103 THR HG22 H 1 1.123 . . . . . . . . . . . . 4628 1 591 . 1 1 103 103 THR HG23 H 1 1.123 . . . . . . . . . . . . 4628 1 592 . 1 1 104 104 TRP H H 1 8.350 . . . . . . . . . . . . 4628 1 593 . 1 1 104 104 TRP HA H 1 4.370 . . . . . . . . . . . . 4628 1 594 . 1 1 104 104 TRP HB2 H 1 2.992 . . . . . . . . . . . . 4628 1 595 . 1 1 104 104 TRP HB3 H 1 2.434 . . . . . . . . . . . . 4628 1 596 . 1 1 104 104 TRP HD1 H 1 7.259 . . . . . . . . . . . . 4628 1 597 . 1 1 104 104 TRP HE3 H 1 7.240 . . . . . . . . . . . . 4628 1 598 . 1 1 104 104 TRP HE1 H 1 10.132 . . . . . . . . . . . . 4628 1 599 . 1 1 104 104 TRP HZ3 H 1 6.557 . . . . . . . . . . . . 4628 1 600 . 1 1 104 104 TRP HZ2 H 1 6.814 . . . . . . . . . . . . 4628 1 601 . 1 1 104 104 TRP HH2 H 1 6.670 . . . . . . . . . . . . 4628 1 602 . 1 1 105 105 ASP H H 1 8.562 . . . . . . . . . . . . 4628 1 603 . 1 1 105 105 ASP HA H 1 4.875 . . . . . . . . . . . . 4628 1 604 . 1 1 105 105 ASP HB2 H 1 2.875 . . . . . . . . . . . . 4628 1 605 . 1 1 105 105 ASP HB3 H 1 2.533 . . . . . . . . . . . . 4628 1 606 . 1 1 106 106 SER H H 1 7.506 . . . . . . . . . . . . 4628 1 607 . 1 1 106 106 SER HA H 1 4.788 . . . . . . . . . . . . 4628 1 608 . 1 1 106 106 SER HB2 H 1 3.692 . . . . . . . . . . . . 4628 1 609 . 1 1 106 106 SER HB3 H 1 3.409 . . . . . . . . . . . . 4628 1 610 . 1 1 107 107 TRP H H 1 8.382 . . . . . . . . . . . . 4628 1 611 . 1 1 107 107 TRP HA H 1 5.339 . . . . . . . . . . . . 4628 1 612 . 1 1 107 107 TRP HB2 H 1 3.289 . . . . . . . . . . . . 4628 1 613 . 1 1 107 107 TRP HB3 H 1 2.867 . . . . . . . . . . . . 4628 1 614 . 1 1 107 107 TRP HD1 H 1 6.909 . . . . . . . . . . . . 4628 1 615 . 1 1 107 107 TRP HE3 H 1 7.219 . . . . . . . . . . . . 4628 1 616 . 1 1 107 107 TRP HE1 H 1 9.171 . . . . . . . . . . . . 4628 1 617 . 1 1 107 107 TRP HZ3 H 1 5.658 . . . . . . . . . . . . 4628 1 618 . 1 1 107 107 TRP HZ2 H 1 7.037 . . . . . . . . . . . . 4628 1 619 . 1 1 107 107 TRP HH2 H 1 5.617 . . . . . . . . . . . . 4628 1 620 . 1 1 108 108 GLY H H 1 8.838 . . . . . . . . . . . . 4628 1 621 . 1 1 108 108 GLY HA2 H 1 4.417 . . . . . . . . . . . . 4628 1 622 . 1 1 108 108 GLY HA3 H 1 4.417 . . . . . . . . . . . . 4628 1 623 . 1 1 109 109 GLN H H 1 9.248 . . . . . . . . . . . . 4628 1 624 . 1 1 109 109 GLN HA H 1 4.437 . . . . . . . . . . . . 4628 1 625 . 1 1 109 109 GLN HB2 H 1 2.361 . . . . . . . . . . . . 4628 1 626 . 1 1 109 109 GLN HB3 H 1 2.265 . . . . . . . . . . . . 4628 1 627 . 1 1 109 109 GLN HG2 H 1 2.629 . . . . . . . . . . . . 4628 1 628 . 1 1 109 109 GLN HG3 H 1 2.629 . . . . . . . . . . . . 4628 1 629 . 1 1 109 109 GLN HE21 H 1 7.738 . . . . . . . . . . . . 4628 1 630 . 1 1 109 109 GLN HE22 H 1 7.067 . . . . . . . . . . . . 4628 1 631 . 1 1 110 110 GLY H H 1 9.101 . . . . . . . . . . . . 4628 1 632 . 1 1 110 110 GLY HA2 H 1 4.193 . . . . . . . . . . . . 4628 1 633 . 1 1 110 110 GLY HA3 H 1 4.087 . . . . . . . . . . . . 4628 1 634 . 1 1 111 111 THR H H 1 9.327 . . . . . . . . . . . . 4628 1 635 . 1 1 111 111 THR HA H 1 4.834 . . . . . . . . . . . . 4628 1 636 . 1 1 111 111 THR HB H 1 4.062 . . . . . . . . . . . . 4628 1 637 . 1 1 111 111 THR HG21 H 1 1.301 . . . . . . . . . . . . 4628 1 638 . 1 1 111 111 THR HG22 H 1 1.301 . . . . . . . . . . . . 4628 1 639 . 1 1 111 111 THR HG23 H 1 1.301 . . . . . . . . . . . . 4628 1 640 . 1 1 112 112 GLN H H 1 8.764 . . . . . . . . . . . . 4628 1 641 . 1 1 112 112 GLN HA H 1 4.514 . . . . . . . . . . . . 4628 1 642 . 1 1 112 112 GLN HB2 H 1 2.163 . . . . . . . . . . . . 4628 1 643 . 1 1 112 112 GLN HB3 H 1 2.102 . . . . . . . . . . . . 4628 1 644 . 1 1 112 112 GLN HG2 H 1 2.364 . . . . . . . . . . . . 4628 1 645 . 1 1 112 112 GLN HG3 H 1 2.364 . . . . . . . . . . . . 4628 1 646 . 1 1 112 112 GLN HE21 H 1 6.982 . . . . . . . . . . . . 4628 1 647 . 1 1 112 112 GLN HE22 H 1 6.730 . . . . . . . . . . . . 4628 1 648 . 1 1 113 113 VAL H H 1 8.852 . . . . . . . . . . . . 4628 1 649 . 1 1 113 113 VAL HA H 1 4.611 . . . . . . . . . . . . 4628 1 650 . 1 1 113 113 VAL HB H 1 2.384 . . . . . . . . . . . . 4628 1 651 . 1 1 113 113 VAL HG11 H 1 0.632 . . . . . . . . . . . . 4628 1 652 . 1 1 113 113 VAL HG12 H 1 0.632 . . . . . . . . . . . . 4628 1 653 . 1 1 113 113 VAL HG13 H 1 0.632 . . . . . . . . . . . . 4628 1 654 . 1 1 113 113 VAL HG21 H 1 0.632 . . . . . . . . . . . . 4628 1 655 . 1 1 113 113 VAL HG22 H 1 0.632 . . . . . . . . . . . . 4628 1 656 . 1 1 113 113 VAL HG23 H 1 0.632 . . . . . . . . . . . . 4628 1 657 . 1 1 114 114 THR H H 1 8.599 . . . . . . . . . . . . 4628 1 658 . 1 1 114 114 THR HA H 1 4.645 . . . . . . . . . . . . 4628 1 659 . 1 1 114 114 THR HB H 1 3.907 . . . . . . . . . . . . 4628 1 660 . 1 1 114 114 THR HG21 H 1 1.150 . . . . . . . . . . . . 4628 1 661 . 1 1 114 114 THR HG22 H 1 1.150 . . . . . . . . . . . . 4628 1 662 . 1 1 114 114 THR HG23 H 1 1.150 . . . . . . . . . . . . 4628 1 663 . 1 1 115 115 VAL H H 1 8.449 . . . . . . . . . . . . 4628 1 664 . 1 1 115 115 VAL HA H 1 4.899 . . . . . . . . . . . . 4628 1 665 . 1 1 115 115 VAL HB H 1 1.917 . . . . . . . . . . . . 4628 1 666 . 1 1 115 115 VAL HG11 H 1 0.663 . . . . . . . . . . . . 4628 1 667 . 1 1 115 115 VAL HG12 H 1 0.663 . . . . . . . . . . . . 4628 1 668 . 1 1 115 115 VAL HG13 H 1 0.663 . . . . . . . . . . . . 4628 1 669 . 1 1 115 115 VAL HG21 H 1 0.464 . . . . . . . . . . . . 4628 1 670 . 1 1 115 115 VAL HG22 H 1 0.464 . . . . . . . . . . . . 4628 1 671 . 1 1 115 115 VAL HG23 H 1 0.464 . . . . . . . . . . . . 4628 1 672 . 1 1 116 116 SER H H 1 8.706 . . . . . . . . . . . . 4628 1 673 . 1 1 116 116 SER HA H 1 4.561 . . . . . . . . . . . . 4628 1 674 . 1 1 116 116 SER HB2 H 1 3.907 . . . . . . . . . . . . 4628 1 675 . 1 1 116 116 SER HB3 H 1 3.778 . . . . . . . . . . . . 4628 1 676 . 1 1 117 117 SER H H 1 8.136 . . . . . . . . . . . . 4628 1 677 . 1 1 117 117 SER HA H 1 4.337 . . . . . . . . . . . . 4628 1 678 . 1 1 117 117 SER HB2 H 1 3.868 . . . . . . . . . . . . 4628 1 679 . 1 1 117 117 SER HB3 H 1 3.868 . . . . . . . . . . . . 4628 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 4628 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _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 . 4628 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_asym_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_asym_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 VAL H H 1 . . 1 1 2 2 VAL HA H 1 . 10.2 . . . . . . . . . . . . . . . . 4628 1 2 3JHNHA . 1 1 3 3 GLN H H 1 . . 1 1 3 3 GLN HA H 1 . 10.5 . . . . . . . . . . . . . . . . 4628 1 3 3JHNHA . 1 1 4 4 LEU H H 1 . . 1 1 4 4 LEU HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1 4 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 7.8 . . . . . . . . . . . . . . . . 4628 1 5 3JHNHA . 1 1 7 7 SER H H 1 . . 1 1 7 7 SER HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1 6 3JHNHA . 1 1 11 11 LEU H H 1 . . 1 1 11 11 LEU HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1 7 3JHNHA . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL HA H 1 . 9.3 . . . . . . . . . . . . . . . . 4628 1 8 3JHNHA . 1 1 13 13 GLN H H 1 . . 1 1 13 13 GLN HA H 1 . 8.3 . . . . . . . . . . . . . . . . 4628 1 9 3JHNHA . 1 1 14 14 ALA H H 1 . . 1 1 14 14 ALA HA H 1 . 7.3 . . . . . . . . . . . . . . . . 4628 1 10 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1 11 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 6.6 . . . . . . . . . . . . . . . . 4628 1 12 3JHNHA . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1 13 3JHNHA . 1 1 21 21 SER H H 1 . . 1 1 21 21 SER HA H 1 . 10.0 . . . . . . . . . . . . . . . . 4628 1 14 3JHNHA . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA HA H 1 . 3.8 . . . . . . . . . . . . . . . . 4628 1 15 3JHNHA . 1 1 24 24 ALA H H 1 . . 1 1 24 24 ALA HA H 1 . 12.1 . . . . . . . . . . . . . . . . 4628 1 16 3JHNHA . 1 1 25 25 SER H H 1 . . 1 1 25 25 SER HA H 1 . 10.1 . . . . . . . . . . . . . . . . 4628 1 17 3JHNHA . 1 1 27 27 ARG H H 1 . . 1 1 27 27 ARG HA H 1 . 11.3 . . . . . . . . . . . . . . . . 4628 1 18 3JHNHA . 1 1 28 28 THR H H 1 . . 1 1 28 28 THR HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1 19 3JHNHA . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER HA H 1 . 9.2 . . . . . . . . . . . . . . . . 4628 1 20 3JHNHA . 1 1 32 32 TYR H H 1 . . 1 1 32 32 TYR HA H 1 . 10.0 . . . . . . . . . . . . . . . . 4628 1 21 3JHNHA . 1 1 34 34 MET H H 1 . . 1 1 34 34 MET HA H 1 . 10.1 . . . . . . . . . . . . . . . . 4628 1 22 3JHNHA . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP HA H 1 . 10.8 . . . . . . . . . . . . . . . . 4628 1 23 3JHNHA . 1 1 37 37 PHE H H 1 . . 1 1 37 37 PHE HA H 1 . 11.4 . . . . . . . . . . . . . . . . 4628 1 24 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1 25 3JHNHA . 1 1 39 39 GLN H H 1 . . 1 1 39 39 GLN HA H 1 . 9.7 . . . . . . . . . . . . . . . . 4628 1 26 3JHNHA . 1 1 44 44 GLU H H 1 . . 1 1 44 44 GLU HA H 1 . 9.7 . . . . . . . . . . . . . . . . 4628 1 27 3JHNHA . 1 1 45 45 ARG H H 1 . . 1 1 45 45 ARG HA H 1 . 8.5 . . . . . . . . . . . . . . . . 4628 1 28 3JHNHA . 1 1 46 46 GLU H H 1 . . 1 1 46 46 GLU HA H 1 . 10.7 . . . . . . . . . . . . . . . . 4628 1 29 3JHNHA . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL HA H 1 . 10.6 . . . . . . . . . . . . . . . . 4628 1 30 3JHNHA . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA HA H 1 . 9.5 . . . . . . . . . . . . . . . . 4628 1 31 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 9.4 . . . . . . . . . . . . . . . . 4628 1 32 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 10.9 . . . . . . . . . . . . . . . . 4628 1 33 3JHNHA . 1 1 53 53 TRP H H 1 . . 1 1 53 53 TRP HA H 1 . 10.7 . . . . . . . . . . . . . . . . 4628 1 34 3JHNHA . 1 1 59 59 TYR H H 1 . . 1 1 59 59 TYR HA H 1 . 11.8 . . . . . . . . . . . . . . . . 4628 1 35 3JHNHA . 1 1 64 64 VAL H H 1 . . 1 1 64 64 VAL HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1 36 3JHNHA . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE HA H 1 . 11.3 . . . . . . . . . . . . . . . . 4628 1 37 3JHNHA . 1 1 74 74 ASN H H 1 . . 1 1 74 74 ASN HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1 38 3JHNHA . 1 1 75 75 ALA H H 1 . . 1 1 75 75 ALA HA H 1 . 11.2 . . . . . . . . . . . . . . . . 4628 1 39 3JHNHA . 1 1 80 80 TYR H H 1 . . 1 1 80 80 TYR HA H 1 . 11.2 . . . . . . . . . . . . . . . . 4628 1 40 3JHNHA . 1 1 92 92 ALA H H 1 . . 1 1 92 92 ALA HA H 1 . 8.7 . . . . . . . . . . . . . . . . 4628 1 41 3JHNHA . 1 1 93 93 VAL H H 1 . . 1 1 93 93 VAL HA H 1 . 11.4 . . . . . . . . . . . . . . . . 4628 1 42 3JHNHA . 1 1 94 94 TYR H H 1 . . 1 1 94 94 TYR HA H 1 . 11.5 . . . . . . . . . . . . . . . . 4628 1 43 3JHNHA . 1 1 95 95 THR H H 1 . . 1 1 95 95 THR HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1 44 3JHNHA . 1 1 113 113 VAL H H 1 . . 1 1 113 113 VAL HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1 45 3JHNHA . 1 1 114 114 THR H H 1 . . 1 1 114 114 THR HA H 1 . 10.2 . . . . . . . . . . . . . . . . 4628 1 46 3JHNHA . 1 1 116 116 SER H H 1 . . 1 1 116 116 SER HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1 stop_ save_