data_4210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4210 _Entry.Title ; DNA-binding domain of human telomeric protein, hTRF1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-04-23 _Entry.Accession_date 1998-04-23 _Entry.Last_release_date 2000-03-10 _Entry.Original_release_date 2000-03-10 _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 T. Nishikawa . . . 4210 2 A. Nagadoi . . . 4210 3 S. Yoshimura . . . 4210 4 S. Aimoto . . . 4210 5 Y. Nishimura . . . 4210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 368 4210 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 . . 2000-03-10 1998-04-23 original author . 4210 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4210 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98416700 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Nishikawa T, Nagadoi A, Yoshimura S, Aimoto S, Nishimura Y. Solution structure of the DNA-binding domain of human telomeric protein, hTRF1. Structure 6, 1057-1065 (1998). ; _Citation.Title 'Solution structure of the DNA-binding domain of human telomeric protein, hTRF1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1057 _Citation.Page_last 1065 _Citation.Year 1998 _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 T. Nishikawa . . . 4210 1 2 A. Nagadoi . . . 4210 1 3 S. Yoshimura . . . 4210 1 4 S. Aimoto . . . 4210 1 5 Y. Nishimura . . . 4210 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA-binding domain' 4210 1 'Myb repeats' 4210 1 NMR 4210 1 telomeres 4210 1 TRF 4210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_hTRF1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_hTRF1 _Assembly.Entry_ID 4210 _Assembly.ID 1 _Assembly.Name hTRF1 _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 'not present' _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 4210 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 hTRF1 1 $hTRF1 . . . native . . . . . 4210 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 1BA5 . 'Dna-Binding Domain Of Human Telomeric Protein, Htrf1, Nmr, 18 Structures' . . . . 4210 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID hTRF1 abbreviation 4210 1 hTRF1 system 4210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hTRF1 _Entity.Sf_category entity _Entity.Sf_framecode hTRF1 _Entity.Entry_ID 4210 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hTRF1 _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 ; RKRQAWLWEEDKNLRSGVRK YGEGNWSKILLHYKFNNRTS VMLKDRWRTMKKL ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 26594 . hTRF1 . . . . . 100.00 53 100.00 100.00 1.88e-28 . . . . 4210 1 2 no BMRB 26595 . hTRF1 . . . . . 100.00 53 100.00 100.00 1.88e-28 . . . . 4210 1 3 no PDB 1BA5 . "Dna-Binding Domain Of Human Telomeric Protein, Htrf1, Nmr, 18 Structures" . . . . . 100.00 53 100.00 100.00 1.88e-28 . . . . 4210 1 4 no PDB 1ITY . "Solution Structure Of The Dna Binding Domain Of Human Trf1" . . . . . 100.00 69 100.00 100.00 7.98e-29 . . . . 4210 1 5 no PDB 1IV6 . "Solution Structure Of The Dna Complex Of Human Trf1" . . . . . 100.00 70 100.00 100.00 6.81e-29 . . . . 4210 1 6 no PDB 1W0T . "Htrf1 Dna-Binding Domain In Complex With Telomeric Dna" . . . . . 98.11 53 100.00 100.00 7.54e-28 . . . . 4210 1 7 no DBJ BAE88046 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 282 98.11 100.00 3.93e-28 . . . . 4210 1 8 no DBJ BAF85218 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 439 100.00 100.00 1.21e-28 . . . . 4210 1 9 no EMBL CAA63768 . "telomeric DNA binding protein [Homo sapiens]" . . . . . 100.00 111 100.00 100.00 9.65e-30 . . . . 4210 1 10 no EMBL CAH92488 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 436 100.00 100.00 1.70e-28 . . . . 4210 1 11 no GB AAB53363 . "telomeric repeat DNA-binding protein [Homo sapiens]" . . . . . 100.00 419 100.00 100.00 1.40e-28 . . . . 4210 1 12 no GB AAB54036 . "telomeric repeat binding factor [Homo sapiens]" . . . . . 100.00 439 100.00 100.00 1.14e-28 . . . . 4210 1 13 no GB AAB81137 . "TTAGGG repeat binding factor 1 [Homo sapiens]" . . . . . 100.00 419 100.00 100.00 1.40e-28 . . . . 4210 1 14 no GB AAC02531 . "telomeric repeat binding factor 1 [Cricetulus griseus]" . . . . . 100.00 438 100.00 100.00 1.19e-28 . . . . 4210 1 15 no GB AAH29378 . "Telomeric repeat binding factor (NIMA-interacting) 1 [Homo sapiens]" . . . . . 100.00 419 100.00 100.00 1.35e-28 . . . . 4210 1 16 no REF NP_001126467 . "telomeric repeat-binding factor 1 [Pongo abelii]" . . . . . 100.00 436 100.00 100.00 1.70e-28 . . . . 4210 1 17 no REF NP_003209 . "telomeric repeat-binding factor 1 isoform 2 [Homo sapiens]" . . . . . 100.00 419 100.00 100.00 1.35e-28 . . . . 4210 1 18 no REF NP_059523 . "telomeric repeat-binding factor 1 isoform 1 [Homo sapiens]" . . . . . 100.00 439 100.00 100.00 1.17e-28 . . . . 4210 1 19 no REF XP_001083645 . "PREDICTED: telomeric repeat-binding factor 1 isoform 1 [Macaca mulatta]" . . . . . 100.00 438 98.11 100.00 4.57e-28 . . . . 4210 1 20 no REF XP_001164723 . "PREDICTED: telomeric repeat-binding factor 1 isoform X1 [Pan troglodytes]" . . . . . 100.00 439 100.00 100.00 1.21e-28 . . . . 4210 1 21 no SP O55036 . "RecName: Full=Telomeric repeat-binding factor 1; AltName: Full=TTAGGG repeat-binding factor 1" . . . . . 100.00 438 100.00 100.00 1.19e-28 . . . . 4210 1 22 no SP P54274 . "RecName: Full=Telomeric repeat-binding factor 1; AltName: Full=NIMA-interacting protein 2; AltName: Full=TTAGGG repeat-binding " . . . . . 100.00 439 100.00 100.00 1.17e-28 . . . . 4210 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID hTRF1 common 4210 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 . ARG . 4210 1 2 . LYS . 4210 1 3 . ARG . 4210 1 4 . GLN . 4210 1 5 . ALA . 4210 1 6 . TRP . 4210 1 7 . LEU . 4210 1 8 . TRP . 4210 1 9 . GLU . 4210 1 10 . GLU . 4210 1 11 . ASP . 4210 1 12 . LYS . 4210 1 13 . ASN . 4210 1 14 . LEU . 4210 1 15 . ARG . 4210 1 16 . SER . 4210 1 17 . GLY . 4210 1 18 . VAL . 4210 1 19 . ARG . 4210 1 20 . LYS . 4210 1 21 . TYR . 4210 1 22 . GLY . 4210 1 23 . GLU . 4210 1 24 . GLY . 4210 1 25 . ASN . 4210 1 26 . TRP . 4210 1 27 . SER . 4210 1 28 . LYS . 4210 1 29 . ILE . 4210 1 30 . LEU . 4210 1 31 . LEU . 4210 1 32 . HIS . 4210 1 33 . TYR . 4210 1 34 . LYS . 4210 1 35 . PHE . 4210 1 36 . ASN . 4210 1 37 . ASN . 4210 1 38 . ARG . 4210 1 39 . THR . 4210 1 40 . SER . 4210 1 41 . VAL . 4210 1 42 . MET . 4210 1 43 . LEU . 4210 1 44 . LYS . 4210 1 45 . ASP . 4210 1 46 . ARG . 4210 1 47 . TRP . 4210 1 48 . ARG . 4210 1 49 . THR . 4210 1 50 . MET . 4210 1 51 . LYS . 4210 1 52 . LYS . 4210 1 53 . LEU . 4210 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 . ARG 1 1 4210 1 . LYS 2 2 4210 1 . ARG 3 3 4210 1 . GLN 4 4 4210 1 . ALA 5 5 4210 1 . TRP 6 6 4210 1 . LEU 7 7 4210 1 . TRP 8 8 4210 1 . GLU 9 9 4210 1 . GLU 10 10 4210 1 . ASP 11 11 4210 1 . LYS 12 12 4210 1 . ASN 13 13 4210 1 . LEU 14 14 4210 1 . ARG 15 15 4210 1 . SER 16 16 4210 1 . GLY 17 17 4210 1 . VAL 18 18 4210 1 . ARG 19 19 4210 1 . LYS 20 20 4210 1 . TYR 21 21 4210 1 . GLY 22 22 4210 1 . GLU 23 23 4210 1 . GLY 24 24 4210 1 . ASN 25 25 4210 1 . TRP 26 26 4210 1 . SER 27 27 4210 1 . LYS 28 28 4210 1 . ILE 29 29 4210 1 . LEU 30 30 4210 1 . LEU 31 31 4210 1 . HIS 32 32 4210 1 . TYR 33 33 4210 1 . LYS 34 34 4210 1 . PHE 35 35 4210 1 . ASN 36 36 4210 1 . ASN 37 37 4210 1 . ARG 38 38 4210 1 . THR 39 39 4210 1 . SER 40 40 4210 1 . VAL 41 41 4210 1 . MET 42 42 4210 1 . LEU 43 43 4210 1 . LYS 44 44 4210 1 . ASP 45 45 4210 1 . ARG 46 46 4210 1 . TRP 47 47 4210 1 . ARG 48 48 4210 1 . THR 49 49 4210 1 . MET 50 50 4210 1 . LYS 51 51 4210 1 . LYS 52 52 4210 1 . LEU 53 53 4210 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 4210 _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 $hTRF1 . 9606 . . 'Homo sapiens' Human . . . . Homo sapiens . . . . . . . . . . . . nucleus . . . . . . . . 4210 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 4210 _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 $hTRF1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4210 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4210 _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 hTRF1 . . . 1 $hTRF1 . . 1.6 . . mM . . . . 4210 1 2 'Phosphate potassium' . . . . . . . 100 . . mM . . . . 4210 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 4210 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . n/a 4210 1 pressure 1 . atm 4210 1 temperature 300 . K 4210 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4210 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4210 _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 NMR_spectrometer_1 Bruker AMX2 . 500 . . . 4210 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 4210 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 4210 _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 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4210 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4210 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4210 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 4210 _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 Dioxane 'methylene protons' . . . . ppm 3.66 external direct . . . . . . . . . . 4210 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4210 _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 $sample_1 . 4210 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 3 3 ARG H H 1 8.69 . . 1 . . . . . . . . 4210 1 2 . 1 1 3 3 ARG HA H 1 4.34 . . 1 . . . . . . . . 4210 1 3 . 1 1 3 3 ARG HB2 H 1 1.83 . . 1 . . . . . . . . 4210 1 4 . 1 1 3 3 ARG HB3 H 1 1.83 . . 1 . . . . . . . . 4210 1 5 . 1 1 3 3 ARG HG2 H 1 1.69 . . 2 . . . . . . . . 4210 1 6 . 1 1 3 3 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 4210 1 7 . 1 1 4 4 GLN H H 1 8.70 . . 1 . . . . . . . . 4210 1 8 . 1 1 4 4 GLN HA H 1 4.34 . . 1 . . . . . . . . 4210 1 9 . 1 1 4 4 GLN HB2 H 1 1.97 . . 1 . . . . . . . . 4210 1 10 . 1 1 4 4 GLN HB3 H 1 1.97 . . 1 . . . . . . . . 4210 1 11 . 1 1 4 4 GLN HG2 H 1 2.36 . . 1 . . . . . . . . 4210 1 12 . 1 1 4 4 GLN HG3 H 1 2.36 . . 1 . . . . . . . . 4210 1 13 . 1 1 5 5 ALA H H 1 8.53 . . 1 . . . . . . . . 4210 1 14 . 1 1 5 5 ALA HA H 1 4.39 . . 1 . . . . . . . . 4210 1 15 . 1 1 5 5 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 4210 1 16 . 1 1 5 5 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 4210 1 17 . 1 1 5 5 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 4210 1 18 . 1 1 6 6 TRP H H 1 9.10 . . 1 . . . . . . . . 4210 1 19 . 1 1 6 6 TRP HA H 1 4.54 . . 1 . . . . . . . . 4210 1 20 . 1 1 6 6 TRP HB2 H 1 3.01 . . 1 . . . . . . . . 4210 1 21 . 1 1 6 6 TRP HB3 H 1 3.31 . . 1 . . . . . . . . 4210 1 22 . 1 1 6 6 TRP HD1 H 1 7.34 . . 1 . . . . . . . . 4210 1 23 . 1 1 6 6 TRP HE1 H 1 9.96 . . 1 . . . . . . . . 4210 1 24 . 1 1 6 6 TRP HE3 H 1 7.76 . . 1 . . . . . . . . 4210 1 25 . 1 1 6 6 TRP HZ2 H 1 7.09 . . 1 . . . . . . . . 4210 1 26 . 1 1 6 6 TRP HZ3 H 1 6.99 . . 1 . . . . . . . . 4210 1 27 . 1 1 6 6 TRP HH2 H 1 6.67 . . 1 . . . . . . . . 4210 1 28 . 1 1 7 7 LEU H H 1 9.18 . . 1 . . . . . . . . 4210 1 29 . 1 1 7 7 LEU HA H 1 4.71 . . 1 . . . . . . . . 4210 1 30 . 1 1 7 7 LEU HB2 H 1 2.01 . . 2 . . . . . . . . 4210 1 31 . 1 1 7 7 LEU HB3 H 1 1.84 . . 2 . . . . . . . . 4210 1 32 . 1 1 7 7 LEU HG H 1 1.84 . . 1 . . . . . . . . 4210 1 33 . 1 1 7 7 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4210 1 34 . 1 1 7 7 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4210 1 35 . 1 1 7 7 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4210 1 36 . 1 1 7 7 LEU HD21 H 1 0.95 . . 1 . . . . . . . . 4210 1 37 . 1 1 7 7 LEU HD22 H 1 0.95 . . 1 . . . . . . . . 4210 1 38 . 1 1 7 7 LEU HD23 H 1 0.95 . . 1 . . . . . . . . 4210 1 39 . 1 1 8 8 TRP H H 1 9.10 . . 1 . . . . . . . . 4210 1 40 . 1 1 8 8 TRP HA H 1 4.54 . . 1 . . . . . . . . 4210 1 41 . 1 1 8 8 TRP HB3 H 1 3.34 . . 2 . . . . . . . . 4210 1 42 . 1 1 8 8 TRP HB2 H 1 3.65 . . 2 . . . . . . . . 4210 1 43 . 1 1 8 8 TRP HD1 H 1 7.44 . . 1 . . . . . . . . 4210 1 44 . 1 1 8 8 TRP HE1 H 1 10.26 . . 1 . . . . . . . . 4210 1 45 . 1 1 8 8 TRP HE3 H 1 7.64 . . 1 . . . . . . . . 4210 1 46 . 1 1 8 8 TRP HZ2 H 1 7.55 . . 1 . . . . . . . . 4210 1 47 . 1 1 8 8 TRP HZ3 H 1 7.20 . . 1 . . . . . . . . 4210 1 48 . 1 1 8 8 TRP HH2 H 1 7.27 . . 1 . . . . . . . . 4210 1 49 . 1 1 9 9 GLU H H 1 8.98 . . 1 . . . . . . . . 4210 1 50 . 1 1 9 9 GLU HA H 1 3.61 . . 1 . . . . . . . . 4210 1 51 . 1 1 9 9 GLU HB2 H 1 1.85 . . 1 . . . . . . . . 4210 1 52 . 1 1 9 9 GLU HB3 H 1 1.85 . . 1 . . . . . . . . 4210 1 53 . 1 1 9 9 GLU HG2 H 1 2.21 . . 2 . . . . . . . . 4210 1 54 . 1 1 9 9 GLU HG3 H 1 2.11 . . 2 . . . . . . . . 4210 1 55 . 1 1 10 10 GLU H H 1 7.16 . . 1 . . . . . . . . 4210 1 56 . 1 1 10 10 GLU HA H 1 4.03 . . 1 . . . . . . . . 4210 1 57 . 1 1 10 10 GLU HB2 H 1 2.96 . . 1 . . . . . . . . 4210 1 58 . 1 1 10 10 GLU HB3 H 1 2.66 . . 1 . . . . . . . . 4210 1 59 . 1 1 10 10 GLU HG2 H 1 2.51 . . 2 . . . . . . . . 4210 1 60 . 1 1 10 10 GLU HG3 H 1 2.18 . . 2 . . . . . . . . 4210 1 61 . 1 1 11 11 ASP H H 1 7.98 . . 1 . . . . . . . . 4210 1 62 . 1 1 11 11 ASP HA H 1 4.62 . . 1 . . . . . . . . 4210 1 63 . 1 1 11 11 ASP HB2 H 1 2.78 . . 2 . . . . . . . . 4210 1 64 . 1 1 11 11 ASP HB3 H 1 2.51 . . 2 . . . . . . . . 4210 1 65 . 1 1 12 12 LYS H H 1 8.19 . . 1 . . . . . . . . 4210 1 66 . 1 1 12 12 LYS HA H 1 3.99 . . 1 . . . . . . . . 4210 1 67 . 1 1 12 12 LYS HB2 H 1 1.62 . . 4 . . . . . . . . 4210 1 68 . 1 1 12 12 LYS HB3 H 1 1.62 . . 4 . . . . . . . . 4210 1 69 . 1 1 12 12 LYS HG2 H 1 1.37 . . 4 . . . . . . . . 4210 1 70 . 1 1 12 12 LYS HG3 H 1 1.37 . . 4 . . . . . . . . 4210 1 71 . 1 1 12 12 LYS HD2 H 1 1.22 . . 1 . . . . . . . . 4210 1 72 . 1 1 12 12 LYS HD3 H 1 1.22 . . 1 . . . . . . . . 4210 1 73 . 1 1 13 13 ASN H H 1 8.03 . . 1 . . . . . . . . 4210 1 74 . 1 1 13 13 ASN HA H 1 4.12 . . 1 . . . . . . . . 4210 1 75 . 1 1 13 13 ASN HB2 H 1 2.69 . . 2 . . . . . . . . 4210 1 76 . 1 1 13 13 ASN HB3 H 1 2.03 . . 2 . . . . . . . . 4210 1 77 . 1 1 13 13 ASN HD21 H 1 7.20 . . 2 . . . . . . . . 4210 1 78 . 1 1 13 13 ASN HD22 H 1 6.94 . . 2 . . . . . . . . 4210 1 79 . 1 1 14 14 LEU H H 1 8.79 . . 1 . . . . . . . . 4210 1 80 . 1 1 14 14 LEU HA H 1 4.20 . . 1 . . . . . . . . 4210 1 81 . 1 1 14 14 LEU HB2 H 1 1.94 . . 1 . . . . . . . . 4210 1 82 . 1 1 14 14 LEU HB3 H 1 2.91 . . 1 . . . . . . . . 4210 1 83 . 1 1 14 14 LEU HG H 1 1.87 . . 1 . . . . . . . . 4210 1 84 . 1 1 14 14 LEU HD11 H 1 1.14 . . 1 . . . . . . . . 4210 1 85 . 1 1 14 14 LEU HD12 H 1 1.14 . . 1 . . . . . . . . 4210 1 86 . 1 1 14 14 LEU HD13 H 1 1.14 . . 1 . . . . . . . . 4210 1 87 . 1 1 14 14 LEU HD21 H 1 1.04 . . 1 . . . . . . . . 4210 1 88 . 1 1 14 14 LEU HD22 H 1 1.04 . . 1 . . . . . . . . 4210 1 89 . 1 1 14 14 LEU HD23 H 1 1.04 . . 1 . . . . . . . . 4210 1 90 . 1 1 15 15 ARG H H 1 8.17 . . 1 . . . . . . . . 4210 1 91 . 1 1 15 15 ARG HA H 1 3.81 . . 1 . . . . . . . . 4210 1 92 . 1 1 15 15 ARG HB2 H 1 2.06 . . 4 . . . . . . . . 4210 1 93 . 1 1 15 15 ARG HB3 H 1 2.06 . . 4 . . . . . . . . 4210 1 94 . 1 1 15 15 ARG HG2 H 1 1.79 . . 4 . . . . . . . . 4210 1 95 . 1 1 15 15 ARG HG3 H 1 1.99 . . 4 . . . . . . . . 4210 1 96 . 1 1 15 15 ARG HD2 H 1 3.38 . . 2 . . . . . . . . 4210 1 97 . 1 1 15 15 ARG HD3 H 1 3.28 . . 2 . . . . . . . . 4210 1 98 . 1 1 16 16 SER H H 1 8.55 . . 1 . . . . . . . . 4210 1 99 . 1 1 16 16 SER HA H 1 4.11 . . 1 . . . . . . . . 4210 1 100 . 1 1 16 16 SER HB2 H 1 3.94 . . 2 . . . . . . . . 4210 1 101 . 1 1 16 16 SER HB3 H 1 3.86 . . 2 . . . . . . . . 4210 1 102 . 1 1 17 17 GLY H H 1 8.67 . . 1 . . . . . . . . 4210 1 103 . 1 1 17 17 GLY HA2 H 1 4.05 . . 2 . . . . . . . . 4210 1 104 . 1 1 17 17 GLY HA3 H 1 3.58 . . 2 . . . . . . . . 4210 1 105 . 1 1 18 18 VAL H H 1 8.52 . . 1 . . . . . . . . 4210 1 106 . 1 1 18 18 VAL HA H 1 3.12 . . 1 . . . . . . . . 4210 1 107 . 1 1 18 18 VAL HB H 1 1.33 . . 1 . . . . . . . . 4210 1 108 . 1 1 18 18 VAL HG11 H 1 0.29 . . 1 . . . . . . . . 4210 1 109 . 1 1 18 18 VAL HG12 H 1 0.29 . . 1 . . . . . . . . 4210 1 110 . 1 1 18 18 VAL HG13 H 1 0.29 . . 1 . . . . . . . . 4210 1 111 . 1 1 18 18 VAL HG21 H 1 -0.10 . . 1 . . . . . . . . 4210 1 112 . 1 1 18 18 VAL HG22 H 1 -0.10 . . 1 . . . . . . . . 4210 1 113 . 1 1 18 18 VAL HG23 H 1 -0.10 . . 1 . . . . . . . . 4210 1 114 . 1 1 19 19 ARG H H 1 7.59 . . 1 . . . . . . . . 4210 1 115 . 1 1 19 19 ARG HA H 1 3.92 . . 1 . . . . . . . . 4210 1 116 . 1 1 19 19 ARG HB2 H 1 1.94 . . 1 . . . . . . . . 4210 1 117 . 1 1 19 19 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 4210 1 118 . 1 1 19 19 ARG HG2 H 1 1.75 . . 2 . . . . . . . . 4210 1 119 . 1 1 19 19 ARG HG3 H 1 1.61 . . 2 . . . . . . . . 4210 1 120 . 1 1 19 19 ARG HD2 H 1 3.24 . . 1 . . . . . . . . 4210 1 121 . 1 1 19 19 ARG HD3 H 1 3.24 . . 1 . . . . . . . . 4210 1 122 . 1 1 20 20 LYS H H 1 7.76 . . 1 . . . . . . . . 4210 1 123 . 1 1 20 20 LYS HA H 1 3.92 . . 1 . . . . . . . . 4210 1 124 . 1 1 20 20 LYS HB2 H 1 1.55 . . 2 . . . . . . . . 4210 1 125 . 1 1 20 20 LYS HB3 H 1 1.34 . . 2 . . . . . . . . 4210 1 126 . 1 1 20 20 LYS HG2 H 1 0.78 . . 2 . . . . . . . . 4210 1 127 . 1 1 20 20 LYS HG3 H 1 0.24 . . 2 . . . . . . . . 4210 1 128 . 1 1 21 21 TYR H H 1 8.77 . . 1 . . . . . . . . 4210 1 129 . 1 1 21 21 TYR HA H 1 4.62 . . 1 . . . . . . . . 4210 1 130 . 1 1 21 21 TYR HB2 H 1 3.09 . . 2 . . . . . . . . 4210 1 131 . 1 1 21 21 TYR HB3 H 1 2.64 . . 2 . . . . . . . . 4210 1 132 . 1 1 21 21 TYR HD1 H 1 7.20 . . 1 . . . . . . . . 4210 1 133 . 1 1 21 21 TYR HD2 H 1 7.20 . . 1 . . . . . . . . 4210 1 134 . 1 1 21 21 TYR HE1 H 1 6.65 . . 1 . . . . . . . . 4210 1 135 . 1 1 21 21 TYR HE2 H 1 6.65 . . 1 . . . . . . . . 4210 1 136 . 1 1 22 22 GLY H H 1 7.89 . . 1 . . . . . . . . 4210 1 137 . 1 1 22 22 GLY HA2 H 1 4.23 . . 2 . . . . . . . . 4210 1 138 . 1 1 22 22 GLY HA3 H 1 3.74 . . 2 . . . . . . . . 4210 1 139 . 1 1 23 23 GLU H H 1 8.38 . . 1 . . . . . . . . 4210 1 140 . 1 1 23 23 GLU HA H 1 3.04 . . 1 . . . . . . . . 4210 1 141 . 1 1 23 23 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 4210 1 142 . 1 1 23 23 GLU HB3 H 1 1.83 . . 2 . . . . . . . . 4210 1 143 . 1 1 23 23 GLU HG2 H 1 2.26 . . 2 . . . . . . . . 4210 1 144 . 1 1 23 23 GLU HG3 H 1 2.16 . . 2 . . . . . . . . 4210 1 145 . 1 1 24 24 GLY H H 1 5.45 . . 1 . . . . . . . . 4210 1 146 . 1 1 24 24 GLY HA2 H 1 4.12 . . 2 . . . . . . . . 4210 1 147 . 1 1 24 24 GLY HA3 H 1 3.47 . . 2 . . . . . . . . 4210 1 148 . 1 1 25 25 ASN H H 1 7.16 . . 1 . . . . . . . . 4210 1 149 . 1 1 25 25 ASN HA H 1 5.04 . . 1 . . . . . . . . 4210 1 150 . 1 1 25 25 ASN HB2 H 1 2.66 . . 2 . . . . . . . . 4210 1 151 . 1 1 25 25 ASN HB3 H 1 2.18 . . 2 . . . . . . . . 4210 1 152 . 1 1 25 25 ASN HD21 H 1 7.67 . . 2 . . . . . . . . 4210 1 153 . 1 1 25 25 ASN HD22 H 1 6.98 . . 2 . . . . . . . . 4210 1 154 . 1 1 26 26 TRP H H 1 6.66 . . 1 . . . . . . . . 4210 1 155 . 1 1 26 26 TRP HA H 1 4.20 . . 1 . . . . . . . . 4210 1 156 . 1 1 26 26 TRP HB2 H 1 3.16 . . 1 . . . . . . . . 4210 1 157 . 1 1 26 26 TRP HB3 H 1 3.51 . . 1 . . . . . . . . 4210 1 158 . 1 1 26 26 TRP HD1 H 1 7.49 . . 1 . . . . . . . . 4210 1 159 . 1 1 26 26 TRP HE1 H 1 10.90 . . 1 . . . . . . . . 4210 1 160 . 1 1 26 26 TRP HE3 H 1 7.23 . . 1 . . . . . . . . 4210 1 161 . 1 1 26 26 TRP HZ2 H 1 7.77 . . 1 . . . . . . . . 4210 1 162 . 1 1 26 26 TRP HZ3 H 1 6.48 . . 1 . . . . . . . . 4210 1 163 . 1 1 26 26 TRP HH2 H 1 6.85 . . 1 . . . . . . . . 4210 1 164 . 1 1 27 27 SER H H 1 8.78 . . 1 . . . . . . . . 4210 1 165 . 1 1 27 27 SER HA H 1 3.96 . . 1 . . . . . . . . 4210 1 166 . 1 1 27 27 SER HB2 H 1 4.19 . . 1 . . . . . . . . 4210 1 167 . 1 1 27 27 SER HB3 H 1 4.19 . . 1 . . . . . . . . 4210 1 168 . 1 1 28 28 LYS H H 1 7.30 . . 1 . . . . . . . . 4210 1 169 . 1 1 28 28 LYS HA H 1 3.94 . . 1 . . . . . . . . 4210 1 170 . 1 1 28 28 LYS HB2 H 1 1.47 . . 2 . . . . . . . . 4210 1 171 . 1 1 28 28 LYS HB3 H 1 1.13 . . 2 . . . . . . . . 4210 1 172 . 1 1 28 28 LYS HG2 H 1 0.98 . . 1 . . . . . . . . 4210 1 173 . 1 1 28 28 LYS HG3 H 1 0.98 . . 1 . . . . . . . . 4210 1 174 . 1 1 29 29 ILE H H 1 7.47 . . 1 . . . . . . . . 4210 1 175 . 1 1 29 29 ILE HA H 1 3.71 . . 1 . . . . . . . . 4210 1 176 . 1 1 29 29 ILE HB H 1 2.01 . . 1 . . . . . . . . 4210 1 177 . 1 1 29 29 ILE HG12 H 1 0.82 . . 1 . . . . . . . . 4210 1 178 . 1 1 29 29 ILE HG13 H 1 0.82 . . 1 . . . . . . . . 4210 1 179 . 1 1 29 29 ILE HG21 H 1 1.27 . . 1 . . . . . . . . 4210 1 180 . 1 1 29 29 ILE HG22 H 1 1.27 . . 1 . . . . . . . . 4210 1 181 . 1 1 29 29 ILE HG23 H 1 1.27 . . 1 . . . . . . . . 4210 1 182 . 1 1 29 29 ILE HD11 H 1 0.59 . . 1 . . . . . . . . 4210 1 183 . 1 1 29 29 ILE HD12 H 1 0.59 . . 1 . . . . . . . . 4210 1 184 . 1 1 29 29 ILE HD13 H 1 0.59 . . 1 . . . . . . . . 4210 1 185 . 1 1 30 30 LEU H H 1 8.01 . . 1 . . . . . . . . 4210 1 186 . 1 1 30 30 LEU HA H 1 4.29 . . 1 . . . . . . . . 4210 1 187 . 1 1 30 30 LEU HB2 H 1 1.87 . . 1 . . . . . . . . 4210 1 188 . 1 1 30 30 LEU HB3 H 1 1.87 . . 1 . . . . . . . . 4210 1 189 . 1 1 30 30 LEU HG H 1 1.65 . . 1 . . . . . . . . 4210 1 190 . 1 1 30 30 LEU HD11 H 1 0.86 . . 2 . . . . . . . . 4210 1 191 . 1 1 30 30 LEU HD12 H 1 0.86 . . 2 . . . . . . . . 4210 1 192 . 1 1 30 30 LEU HD13 H 1 0.86 . . 2 . . . . . . . . 4210 1 193 . 1 1 30 30 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4210 1 194 . 1 1 30 30 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4210 1 195 . 1 1 30 30 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4210 1 196 . 1 1 31 31 LEU H H 1 7.26 . . 1 . . . . . . . . 4210 1 197 . 1 1 31 31 LEU HA H 1 4.27 . . 1 . . . . . . . . 4210 1 198 . 1 1 31 31 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 4210 1 199 . 1 1 31 31 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 4210 1 200 . 1 1 31 31 LEU HG H 1 1.59 . . 1 . . . . . . . . 4210 1 201 . 1 1 31 31 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4210 1 202 . 1 1 31 31 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4210 1 203 . 1 1 31 31 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4210 1 204 . 1 1 31 31 LEU HD21 H 1 0.81 . . 2 . . . . . . . . 4210 1 205 . 1 1 31 31 LEU HD22 H 1 0.81 . . 2 . . . . . . . . 4210 1 206 . 1 1 31 31 LEU HD23 H 1 0.81 . . 2 . . . . . . . . 4210 1 207 . 1 1 32 32 HIS H H 1 7.72 . . 1 . . . . . . . . 4210 1 208 . 1 1 32 32 HIS HA H 1 4.44 . . 1 . . . . . . . . 4210 1 209 . 1 1 32 32 HIS HB2 H 1 3.13 . . 2 . . . . . . . . 4210 1 210 . 1 1 32 32 HIS HB3 H 1 2.90 . . 2 . . . . . . . . 4210 1 211 . 1 1 32 32 HIS HD1 H 1 8.10 . . 1 . . . . . . . . 4210 1 212 . 1 1 32 32 HIS HD2 H 1 6.57 . . 1 . . . . . . . . 4210 1 213 . 1 1 33 33 TYR H H 1 7.90 . . 1 . . . . . . . . 4210 1 214 . 1 1 33 33 TYR HA H 1 4.62 . . 1 . . . . . . . . 4210 1 215 . 1 1 33 33 TYR HB2 H 1 2.86 . . 2 . . . . . . . . 4210 1 216 . 1 1 33 33 TYR HB3 H 1 2.51 . . 2 . . . . . . . . 4210 1 217 . 1 1 33 33 TYR HD1 H 1 7.46 . . 1 . . . . . . . . 4210 1 218 . 1 1 33 33 TYR HD2 H 1 7.46 . . 1 . . . . . . . . 4210 1 219 . 1 1 33 33 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 4210 1 220 . 1 1 33 33 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 4210 1 221 . 1 1 34 34 LYS H H 1 7.91 . . 1 . . . . . . . . 4210 1 222 . 1 1 34 34 LYS HA H 1 4.38 . . 1 . . . . . . . . 4210 1 223 . 1 1 34 34 LYS HB2 H 1 1.61 . . 1 . . . . . . . . 4210 1 224 . 1 1 34 34 LYS HB3 H 1 1.61 . . 1 . . . . . . . . 4210 1 225 . 1 1 34 34 LYS HG2 H 1 1.25 . . 4 . . . . . . . . 4210 1 226 . 1 1 34 34 LYS HG3 H 1 1.25 . . 4 . . . . . . . . 4210 1 227 . 1 1 34 34 LYS HD2 H 1 1.37 . . 4 . . . . . . . . 4210 1 228 . 1 1 34 34 LYS HD3 H 1 1.37 . . 4 . . . . . . . . 4210 1 229 . 1 1 35 35 PHE H H 1 8.48 . . 1 . . . . . . . . 4210 1 230 . 1 1 35 35 PHE HA H 1 4.71 . . 1 . . . . . . . . 4210 1 231 . 1 1 35 35 PHE HB2 H 1 3.09 . . 2 . . . . . . . . 4210 1 232 . 1 1 35 35 PHE HB3 H 1 2.93 . . 2 . . . . . . . . 4210 1 233 . 1 1 35 35 PHE HD1 H 1 7.51 . . 1 . . . . . . . . 4210 1 234 . 1 1 35 35 PHE HD2 H 1 7.51 . . 1 . . . . . . . . 4210 1 235 . 1 1 35 35 PHE HE1 H 1 7.71 . . 1 . . . . . . . . 4210 1 236 . 1 1 35 35 PHE HE2 H 1 7.71 . . 1 . . . . . . . . 4210 1 237 . 1 1 35 35 PHE HZ H 1 6.73 . . 1 . . . . . . . . 4210 1 238 . 1 1 36 36 ASN H H 1 9.45 . . 1 . . . . . . . . 4210 1 239 . 1 1 36 36 ASN HA H 1 4.81 . . 1 . . . . . . . . 4210 1 240 . 1 1 36 36 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 4210 1 241 . 1 1 36 36 ASN HB3 H 1 2.57 . . 2 . . . . . . . . 4210 1 242 . 1 1 36 36 ASN HD21 H 1 7.33 . . 2 . . . . . . . . 4210 1 243 . 1 1 36 36 ASN HD22 H 1 6.79 . . 2 . . . . . . . . 4210 1 244 . 1 1 37 37 ASN H H 1 8.47 . . 1 . . . . . . . . 4210 1 245 . 1 1 37 37 ASN HA H 1 4.31 . . 1 . . . . . . . . 4210 1 246 . 1 1 37 37 ASN HB2 H 1 2.94 . . 2 . . . . . . . . 4210 1 247 . 1 1 37 37 ASN HB3 H 1 2.63 . . 2 . . . . . . . . 4210 1 248 . 1 1 37 37 ASN HD21 H 1 7.53 . . 2 . . . . . . . . 4210 1 249 . 1 1 37 37 ASN HD22 H 1 6.88 . . 2 . . . . . . . . 4210 1 250 . 1 1 38 38 ARG H H 1 8.06 . . 1 . . . . . . . . 4210 1 251 . 1 1 38 38 ARG HA H 1 5.08 . . 1 . . . . . . . . 4210 1 252 . 1 1 38 38 ARG HB2 H 1 1.48 . . 1 . . . . . . . . 4210 1 253 . 1 1 38 38 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 4210 1 254 . 1 1 38 38 ARG HG2 H 1 1.30 . . 1 . . . . . . . . 4210 1 255 . 1 1 38 38 ARG HG3 H 1 1.30 . . 1 . . . . . . . . 4210 1 256 . 1 1 38 38 ARG HD2 H 1 2.36 . . 2 . . . . . . . . 4210 1 257 . 1 1 38 38 ARG HD3 H 1 2.75 . . 2 . . . . . . . . 4210 1 258 . 1 1 39 39 THR H H 1 7.11 . . 1 . . . . . . . . 4210 1 259 . 1 1 39 39 THR HA H 1 4.72 . . 1 . . . . . . . . 4210 1 260 . 1 1 39 39 THR HB H 1 4.72 . . 1 . . . . . . . . 4210 1 261 . 1 1 39 39 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4210 1 262 . 1 1 39 39 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4210 1 263 . 1 1 39 39 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4210 1 264 . 1 1 40 40 SER H H 1 9.31 . . 1 . . . . . . . . 4210 1 265 . 1 1 40 40 SER HA H 1 3.82 . . 1 . . . . . . . . 4210 1 266 . 1 1 40 40 SER HB2 H 1 3.97 . . 1 . . . . . . . . 4210 1 267 . 1 1 40 40 SER HB3 H 1 3.97 . . 1 . . . . . . . . 4210 1 268 . 1 1 41 41 VAL H H 1 7.52 . . 1 . . . . . . . . 4210 1 269 . 1 1 41 41 VAL HA H 1 3.59 . . 1 . . . . . . . . 4210 1 270 . 1 1 41 41 VAL HB H 1 1.96 . . 1 . . . . . . . . 4210 1 271 . 1 1 41 41 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 4210 1 272 . 1 1 41 41 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 4210 1 273 . 1 1 41 41 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 4210 1 274 . 1 1 41 41 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4210 1 275 . 1 1 41 41 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4210 1 276 . 1 1 41 41 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4210 1 277 . 1 1 42 42 MET H H 1 7.36 . . 1 . . . . . . . . 4210 1 278 . 1 1 42 42 MET HA H 1 4.31 . . 1 . . . . . . . . 4210 1 279 . 1 1 42 42 MET HB2 H 1 2.34 . . 1 . . . . . . . . 4210 1 280 . 1 1 42 42 MET HB3 H 1 2.34 . . 1 . . . . . . . . 4210 1 281 . 1 1 42 42 MET HG2 H 1 2.90 . . 1 . . . . . . . . 4210 1 282 . 1 1 42 42 MET HG3 H 1 2.90 . . 1 . . . . . . . . 4210 1 283 . 1 1 43 43 LEU H H 1 7.55 . . 1 . . . . . . . . 4210 1 284 . 1 1 43 43 LEU HA H 1 3.82 . . 1 . . . . . . . . 4210 1 285 . 1 1 43 43 LEU HB2 H 1 1.86 . . 1 . . . . . . . . 4210 1 286 . 1 1 43 43 LEU HB3 H 1 1.41 . . 1 . . . . . . . . 4210 1 287 . 1 1 43 43 LEU HG H 1 1.68 . . 1 . . . . . . . . 4210 1 288 . 1 1 43 43 LEU HD11 H 1 0.64 . . 1 . . . . . . . . 4210 1 289 . 1 1 43 43 LEU HD12 H 1 0.64 . . 1 . . . . . . . . 4210 1 290 . 1 1 43 43 LEU HD13 H 1 0.64 . . 1 . . . . . . . . 4210 1 291 . 1 1 43 43 LEU HD21 H 1 0.34 . . 1 . . . . . . . . 4210 1 292 . 1 1 43 43 LEU HD22 H 1 0.34 . . 1 . . . . . . . . 4210 1 293 . 1 1 43 43 LEU HD23 H 1 0.34 . . 1 . . . . . . . . 4210 1 294 . 1 1 44 44 LYS H H 1 6.88 . . 1 . . . . . . . . 4210 1 295 . 1 1 44 44 LYS HA H 1 2.11 . . 1 . . . . . . . . 4210 1 296 . 1 1 44 44 LYS HB2 H 1 1.44 . . 2 . . . . . . . . 4210 1 297 . 1 1 44 44 LYS HB3 H 1 0.33 . . 2 . . . . . . . . 4210 1 298 . 1 1 44 44 LYS HG2 H 1 1.24 . . 2 . . . . . . . . 4210 1 299 . 1 1 44 44 LYS HG3 H 1 1.06 . . 2 . . . . . . . . 4210 1 300 . 1 1 45 45 ASP H H 1 8.03 . . 1 . . . . . . . . 4210 1 301 . 1 1 45 45 ASP HA H 1 4.25 . . 1 . . . . . . . . 4210 1 302 . 1 1 45 45 ASP HB2 H 1 2.60 . . 2 . . . . . . . . 4210 1 303 . 1 1 45 45 ASP HB3 H 1 2.56 . . 2 . . . . . . . . 4210 1 304 . 1 1 46 46 ARG H H 1 7.96 . . 1 . . . . . . . . 4210 1 305 . 1 1 46 46 ARG HA H 1 3.71 . . 1 . . . . . . . . 4210 1 306 . 1 1 46 46 ARG HB2 H 1 1.35 . . 2 . . . . . . . . 4210 1 307 . 1 1 46 46 ARG HB3 H 1 0.85 . . 2 . . . . . . . . 4210 1 308 . 1 1 46 46 ARG HG2 H 1 -0.25 . . 2 . . . . . . . . 4210 1 309 . 1 1 46 46 ARG HG3 H 1 0.73 . . 2 . . . . . . . . 4210 1 310 . 1 1 47 47 TRP H H 1 8.42 . . 1 . . . . . . . . 4210 1 311 . 1 1 47 47 TRP HA H 1 4.42 . . 1 . . . . . . . . 4210 1 312 . 1 1 47 47 TRP HB2 H 1 3.19 . . 1 . . . . . . . . 4210 1 313 . 1 1 47 47 TRP HB3 H 1 3.19 . . 1 . . . . . . . . 4210 1 314 . 1 1 47 47 TRP HD1 H 1 7.43 . . 1 . . . . . . . . 4210 1 315 . 1 1 47 47 TRP HE1 H 1 10.53 . . 1 . . . . . . . . 4210 1 316 . 1 1 47 47 TRP HE3 H 1 7.52 . . 1 . . . . . . . . 4210 1 317 . 1 1 47 47 TRP HZ2 H 1 7.55 . . 1 . . . . . . . . 4210 1 318 . 1 1 47 47 TRP HZ3 H 1 6.88 . . 1 . . . . . . . . 4210 1 319 . 1 1 47 47 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 4210 1 320 . 1 1 48 48 ARG H H 1 7.68 . . 1 . . . . . . . . 4210 1 321 . 1 1 48 48 ARG HA H 1 3.75 . . 1 . . . . . . . . 4210 1 322 . 1 1 48 48 ARG HB2 H 1 1.96 . . 1 . . . . . . . . 4210 1 323 . 1 1 48 48 ARG HB3 H 1 1.96 . . 1 . . . . . . . . 4210 1 324 . 1 1 48 48 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 4210 1 325 . 1 1 48 48 ARG HG3 H 1 1.80 . . 2 . . . . . . . . 4210 1 326 . 1 1 48 48 ARG HD2 H 1 3.24 . . 1 . . . . . . . . 4210 1 327 . 1 1 48 48 ARG HD3 H 1 3.24 . . 1 . . . . . . . . 4210 1 328 . 1 1 49 49 THR H H 1 7.52 . . 1 . . . . . . . . 4210 1 329 . 1 1 49 49 THR HA H 1 3.88 . . 1 . . . . . . . . 4210 1 330 . 1 1 49 49 THR HB H 1 4.18 . . 1 . . . . . . . . 4210 1 331 . 1 1 49 49 THR HG21 H 1 1.13 . . 1 . . . . . . . . 4210 1 332 . 1 1 49 49 THR HG22 H 1 1.13 . . 1 . . . . . . . . 4210 1 333 . 1 1 49 49 THR HG23 H 1 1.13 . . 1 . . . . . . . . 4210 1 334 . 1 1 50 50 MET H H 1 8.04 . . 1 . . . . . . . . 4210 1 335 . 1 1 50 50 MET HA H 1 3.86 . . 1 . . . . . . . . 4210 1 336 . 1 1 50 50 MET HB2 H 1 1.71 . . 1 . . . . . . . . 4210 1 337 . 1 1 50 50 MET HB3 H 1 1.71 . . 1 . . . . . . . . 4210 1 338 . 1 1 50 50 MET HG2 H 1 2.40 . . 2 . . . . . . . . 4210 1 339 . 1 1 50 50 MET HG3 H 1 2.24 . . 2 . . . . . . . . 4210 1 340 . 1 1 51 51 LYS H H 1 7.85 . . 1 . . . . . . . . 4210 1 341 . 1 1 51 51 LYS HA H 1 3.60 . . 1 . . . . . . . . 4210 1 342 . 1 1 51 51 LYS HB2 H 1 1.34 . . 1 . . . . . . . . 4210 1 343 . 1 1 51 51 LYS HB3 H 1 1.34 . . 1 . . . . . . . . 4210 1 344 . 1 1 51 51 LYS HG2 H 1 1.55 . . 4 . . . . . . . . 4210 1 345 . 1 1 51 51 LYS HG3 H 1 1.55 . . 4 . . . . . . . . 4210 1 346 . 1 1 51 51 LYS HD2 H 1 1.00 . . 4 . . . . . . . . 4210 1 347 . 1 1 51 51 LYS HD3 H 1 1.00 . . 4 . . . . . . . . 4210 1 348 . 1 1 51 51 LYS HE2 H 1 2.91 . . 2 . . . . . . . . 4210 1 349 . 1 1 51 51 LYS HE3 H 1 2.85 . . 2 . . . . . . . . 4210 1 350 . 1 1 52 52 LYS H H 1 7.49 . . 1 . . . . . . . . 4210 1 351 . 1 1 52 52 LYS HA H 1 4.10 . . 1 . . . . . . . . 4210 1 352 . 1 1 52 52 LYS HB2 H 1 1.86 . . 4 . . . . . . . . 4210 1 353 . 1 1 52 52 LYS HB3 H 1 1.79 . . 4 . . . . . . . . 4210 1 354 . 1 1 52 52 LYS HG2 H 1 1.45 . . 4 . . . . . . . . 4210 1 355 . 1 1 52 52 LYS HG3 H 1 1.37 . . 4 . . . . . . . . 4210 1 356 . 1 1 52 52 LYS HD2 H 1 1.62 . . 1 . . . . . . . . 4210 1 357 . 1 1 52 52 LYS HD3 H 1 1.62 . . 1 . . . . . . . . 4210 1 358 . 1 1 53 53 LEU H H 1 7.70 . . 1 . . . . . . . . 4210 1 359 . 1 1 53 53 LEU HA H 1 4.20 . . 1 . . . . . . . . 4210 1 360 . 1 1 53 53 LEU HB2 H 1 1.69 . . 4 . . . . . . . . 4210 1 361 . 1 1 53 53 LEU HB3 H 1 1.69 . . 4 . . . . . . . . 4210 1 362 . 1 1 53 53 LEU HG H 1 1.56 . . 4 . . . . . . . . 4210 1 363 . 1 1 53 53 LEU HD11 H 1 0.87 . . 1 . . . . . . . . 4210 1 364 . 1 1 53 53 LEU HD12 H 1 0.87 . . 1 . . . . . . . . 4210 1 365 . 1 1 53 53 LEU HD13 H 1 0.87 . . 1 . . . . . . . . 4210 1 366 . 1 1 53 53 LEU HD21 H 1 0.83 . . 1 . . . . . . . . 4210 1 367 . 1 1 53 53 LEU HD22 H 1 0.83 . . 1 . . . . . . . . 4210 1 368 . 1 1 53 53 LEU HD23 H 1 0.83 . . 1 . . . . . . . . 4210 1 stop_ save_