data_5074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5074 _Entry.Title ; LEM domain of human inner nuclear membrane protein emerin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-09 _Entry.Accession_date 2001-07-09 _Entry.Last_release_date 2003-01-07 _Entry.Original_release_date 2003-01-07 _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 N. Wolff . . . 5074 2 B. Gilquin . . . 5074 3 K. Courchay . . . 5074 4 I. Callebaut . . . 5074 5 H. Worman . J. . 5074 6 S. Zinn-Justin . . . 5074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 345 5074 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 . . 2003-01-07 2001-07-09 original author . 5074 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5074 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21363388 _Citation.DOI . _Citation.PubMed_ID 11470279 _Citation.Full_citation . _Citation.Title ; Structural Analysis of Emerin, an inner Nuclear Membrane Protein Mutated in X-linked Emery-Dreifuss Muscular Dystrophy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 501 _Citation.Journal_issue 2-3 _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 171 _Citation.Page_last 176 _Citation.Year 2001 _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 N. Wolff . . . 5074 1 2 B. Gilquin . . . 5074 1 3 K. Courchay . . . 5074 1 4 I. Callebaut . . . 5074 1 5 H. Worman . J. . 5074 1 6 S. Zinn-Justin . . . 5074 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID emerin 5074 1 'nucleus membrane domain' 5074 1 dystrophy 5074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EMERIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EMERIN _Assembly.Entry_ID 5074 _Assembly.ID 1 _Assembly.Name EMERIN _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 5074 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 EMERIN 1 $EMERIN . . . native . . . . . 5074 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1JEI . . . . . . 5074 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID EMERIN system 5074 1 EMERIN abbreviation 5074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EMERIN _Entity.Sf_category entity _Entity.Sf_framecode EMERIN _Entity.Entry_ID 5074 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EMERIN _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 ; DNYADLSDTELTTLLRRYNI PHGPVVGSTRRLYEKKIFEY ETQRRRLSPPSSS ; _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JEI . "Lem Domain Of Human Inner Nuclear Membrane Protein Emerin" . . . . . 100.00 53 100.00 100.00 5.87e-29 . . . . 5074 1 2 no PDB 2ODC . "Lem-Domain Of The Nuclear Envelope Protein Emerin" . . . . . 86.79 47 100.00 100.00 5.05e-24 . . . . 5074 1 3 no PDB 2ODG . "Complex Of Barrier-To-Autointegration Factor And Lem-Domain Of Emerin" . . . . . 86.79 47 100.00 100.00 5.05e-24 . . . . 5074 1 4 no DBJ BAA10972 . "emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 5 no DBJ BAG73116 . "emerin [synthetic construct]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 6 no EMBL CAA57817 . "emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 7 no EMBL CAA60500 . "emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 8 no EMBL CAG38773 . "EMD [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 9 no EMBL CAL38599 . "hypothetical protein [synthetic construct]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 10 no GB AAA92645 . "emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 11 no GB AAH00738 . "Emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 12 no GB AAP36065 . "emerin (Emery-Dreifuss muscular dystrophy) [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 13 no GB AAP36933 . "Homo sapiens emerin (Emery-Dreifuss muscular dystrophy) [synthetic construct]" . . . . . 100.00 255 100.00 100.00 1.88e-27 . . . . 5074 1 14 no GB AAX32283 . "emerin [synthetic construct]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 15 no REF NP_000108 . "emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 16 no REF XP_003279349 . "PREDICTED: emerin [Nomascus leucogenys]" . . . . . 100.00 254 100.00 100.00 2.14e-27 . . . . 5074 1 17 no REF XP_003779813 . "PREDICTED: LOW QUALITY PROTEIN: emerin [Pongo abelii]" . . . . . 100.00 253 100.00 100.00 1.71e-27 . . . . 5074 1 18 no REF XP_003804767 . "PREDICTED: emerin isoform X2 [Pan paniscus]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 19 no REF XP_004065169 . "PREDICTED: emerin [Gorilla gorilla gorilla]" . . . . . 100.00 254 100.00 100.00 1.81e-27 . . . . 5074 1 20 no SP P50402 . "RecName: Full=Emerin [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 1.93e-27 . . . . 5074 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID EMERIN common 5074 1 EMERIN abbreviation 5074 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 ASP . 5074 1 2 3 ASN . 5074 1 3 4 TYR . 5074 1 4 5 ALA . 5074 1 5 6 ASP . 5074 1 6 7 LEU . 5074 1 7 8 SER . 5074 1 8 9 ASP . 5074 1 9 10 THR . 5074 1 10 11 GLU . 5074 1 11 12 LEU . 5074 1 12 13 THR . 5074 1 13 14 THR . 5074 1 14 15 LEU . 5074 1 15 16 LEU . 5074 1 16 17 ARG . 5074 1 17 18 ARG . 5074 1 18 19 TYR . 5074 1 19 20 ASN . 5074 1 20 21 ILE . 5074 1 21 22 PRO . 5074 1 22 23 HIS . 5074 1 23 24 GLY . 5074 1 24 25 PRO . 5074 1 25 26 VAL . 5074 1 26 27 VAL . 5074 1 27 28 GLY . 5074 1 28 29 SER . 5074 1 29 30 THR . 5074 1 30 31 ARG . 5074 1 31 32 ARG . 5074 1 32 33 LEU . 5074 1 33 34 TYR . 5074 1 34 35 GLU . 5074 1 35 36 LYS . 5074 1 36 37 LYS . 5074 1 37 38 ILE . 5074 1 38 39 PHE . 5074 1 39 40 GLU . 5074 1 40 41 TYR . 5074 1 41 42 GLU . 5074 1 42 43 THR . 5074 1 43 44 GLN . 5074 1 44 45 ARG . 5074 1 45 46 ARG . 5074 1 46 47 ARG . 5074 1 47 48 LEU . 5074 1 48 49 SER . 5074 1 49 50 PRO . 5074 1 50 51 PRO . 5074 1 51 52 SER . 5074 1 52 53 SER . 5074 1 53 54 SER . 5074 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 . ASP 1 1 5074 1 . ASN 2 2 5074 1 . TYR 3 3 5074 1 . ALA 4 4 5074 1 . ASP 5 5 5074 1 . LEU 6 6 5074 1 . SER 7 7 5074 1 . ASP 8 8 5074 1 . THR 9 9 5074 1 . GLU 10 10 5074 1 . LEU 11 11 5074 1 . THR 12 12 5074 1 . THR 13 13 5074 1 . LEU 14 14 5074 1 . LEU 15 15 5074 1 . ARG 16 16 5074 1 . ARG 17 17 5074 1 . TYR 18 18 5074 1 . ASN 19 19 5074 1 . ILE 20 20 5074 1 . PRO 21 21 5074 1 . HIS 22 22 5074 1 . GLY 23 23 5074 1 . PRO 24 24 5074 1 . VAL 25 25 5074 1 . VAL 26 26 5074 1 . GLY 27 27 5074 1 . SER 28 28 5074 1 . THR 29 29 5074 1 . ARG 30 30 5074 1 . ARG 31 31 5074 1 . LEU 32 32 5074 1 . TYR 33 33 5074 1 . GLU 34 34 5074 1 . LYS 35 35 5074 1 . LYS 36 36 5074 1 . ILE 37 37 5074 1 . PHE 38 38 5074 1 . GLU 39 39 5074 1 . TYR 40 40 5074 1 . GLU 41 41 5074 1 . THR 42 42 5074 1 . GLN 43 43 5074 1 . ARG 44 44 5074 1 . ARG 45 45 5074 1 . ARG 46 46 5074 1 . LEU 47 47 5074 1 . SER 48 48 5074 1 . PRO 49 49 5074 1 . PRO 50 50 5074 1 . SER 51 51 5074 1 . SER 52 52 5074 1 . SER 53 53 5074 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 5074 _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 $EMERIN . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5074 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 5074 _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 $EMERIN . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5074 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5074 _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 EMERIN . . . 1 $EMERIN . . 1 . . mM . . . . 5074 1 2 NaH2PO4/Na2HPO4 . . . . . . . 20 . . mM . . . . 5074 1 3 H2O . . . . . . . 90 . . % . . . . 5074 1 4 D2O . . . . . . . 10 . . % . . . . 5074 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 5074 _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 6.3 . n/a 5074 1 temperature 298 . K 5074 1 'ionic strength' 20 . mM 5074 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5074 _Software.ID 1 _Software.Name FELIX _Software.Version 2.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5074 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5074 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5074 2 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 5074 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5074 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5074 _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 DRX . 600 . . . 5074 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 5074 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 5074 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5074 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5074 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5074 _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 . . . . . . ppm . . . . . . . . . . . . . 5074 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 5074 _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 . 5074 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.90 . . . . . . . . . . . 5074 1 2 . 1 1 1 1 ASP HB2 H 1 2.11 . . . . . . . . . . . 5074 1 3 . 1 1 1 1 ASP HB3 H 1 2.36 . . . . . . . . . . . 5074 1 4 . 1 1 2 2 ASN H H 1 9.35 . . . . . . . . . . . 5074 1 5 . 1 1 2 2 ASN HA H 1 4.58 . . . . . . . . . . . 5074 1 6 . 1 1 2 2 ASN HB2 H 1 2.63 . . . . . . . . . . . 5074 1 7 . 1 1 2 2 ASN HB3 H 1 2.72 . . . . . . . . . . . 5074 1 8 . 1 1 2 2 ASN HD21 H 1 6.86 . . . . . . . . . . . 5074 1 9 . 1 1 2 2 ASN HD22 H 1 7.55 . . . . . . . . . . . 5074 1 10 . 1 1 3 3 TYR H H 1 8.22 . . . . . . . . . . . 5074 1 11 . 1 1 3 3 TYR HA H 1 4.47 . . . . . . . . . . . 5074 1 12 . 1 1 3 3 TYR HB2 H 1 2.87 . . . . . . . . . . . 5074 1 13 . 1 1 3 3 TYR HB3 H 1 3.20 . . . . . . . . . . . 5074 1 14 . 1 1 3 3 TYR HE1 H 1 6.99 . . . . . . . . . . . 5074 1 15 . 1 1 3 3 TYR HD1 H 1 7.13 . . . . . . . . . . . 5074 1 16 . 1 1 4 4 ALA H H 1 7.95 . . . . . . . . . . . 5074 1 17 . 1 1 4 4 ALA HA H 1 4.27 . . . . . . . . . . . 5074 1 18 . 1 1 4 4 ALA HB1 H 1 1.48 . . . . . . . . . . . 5074 1 19 . 1 1 4 4 ALA HB2 H 1 1.48 . . . . . . . . . . . 5074 1 20 . 1 1 4 4 ALA HB3 H 1 1.48 . . . . . . . . . . . 5074 1 21 . 1 1 5 5 ASP H H 1 7.96 . . . . . . . . . . . 5074 1 22 . 1 1 5 5 ASP HA H 1 4.61 . . . . . . . . . . . 5074 1 23 . 1 1 5 5 ASP HB2 H 1 2.66 . . . . . . . . . . . 5074 1 24 . 1 1 5 5 ASP HB3 H 1 2.84 . . . . . . . . . . . 5074 1 25 . 1 1 6 6 LEU H H 1 7.48 . . . . . . . . . . . 5074 1 26 . 1 1 6 6 LEU HA H 1 4.57 . . . . . . . . . . . 5074 1 27 . 1 1 6 6 LEU HB2 H 1 1.96 . . . . . . . . . . . 5074 1 28 . 1 1 6 6 LEU HG H 1 1.59 . . . . . . . . . . . 5074 1 29 . 1 1 6 6 LEU HD11 H 1 0.90 . . . . . . . . . . . 5074 1 30 . 1 1 6 6 LEU HD12 H 1 0.90 . . . . . . . . . . . 5074 1 31 . 1 1 6 6 LEU HD13 H 1 0.90 . . . . . . . . . . . 5074 1 32 . 1 1 6 6 LEU HD21 H 1 1.03 . . . . . . . . . . . 5074 1 33 . 1 1 6 6 LEU HD22 H 1 1.03 . . . . . . . . . . . 5074 1 34 . 1 1 6 6 LEU HD23 H 1 1.03 . . . . . . . . . . . 5074 1 35 . 1 1 7 7 SER H H 1 9.73 . . . . . . . . . . . 5074 1 36 . 1 1 7 7 SER HA H 1 4.65 . . . . . . . . . . . 5074 1 37 . 1 1 7 7 SER HB2 H 1 4.19 . . . . . . . . . . . 5074 1 38 . 1 1 7 7 SER HB3 H 1 4.53 . . . . . . . . . . . 5074 1 39 . 1 1 8 8 ASP H H 1 9.30 . . . . . . . . . . . 5074 1 40 . 1 1 8 8 ASP HA H 1 4.24 . . . . . . . . . . . 5074 1 41 . 1 1 8 8 ASP HB2 H 1 2.74 . . . . . . . . . . . 5074 1 42 . 1 1 8 8 ASP HB3 H 1 2.78 . . . . . . . . . . . 5074 1 43 . 1 1 9 9 THR H H 1 8.37 . . . . . . . . . . . 5074 1 44 . 1 1 9 9 THR HA H 1 4.02 . . . . . . . . . . . 5074 1 45 . 1 1 9 9 THR HB H 1 4.12 . . . . . . . . . . . 5074 1 46 . 1 1 9 9 THR HG21 H 1 1.29 . . . . . . . . . . . 5074 1 47 . 1 1 9 9 THR HG22 H 1 1.29 . . . . . . . . . . . 5074 1 48 . 1 1 9 9 THR HG23 H 1 1.29 . . . . . . . . . . . 5074 1 49 . 1 1 10 10 GLU H H 1 8.08 . . . . . . . . . . . 5074 1 50 . 1 1 10 10 GLU HA H 1 4.07 . . . . . . . . . . . 5074 1 51 . 1 1 10 10 GLU HB2 H 1 2.06 . . . . . . . . . . . 5074 1 52 . 1 1 10 10 GLU HG2 H 1 2.34 . . . . . . . . . . . 5074 1 53 . 1 1 10 10 GLU HG3 H 1 2.39 . . . . . . . . . . . 5074 1 54 . 1 1 11 11 LEU H H 1 8.89 . . . . . . . . . . . 5074 1 55 . 1 1 11 11 LEU HA H 1 3.96 . . . . . . . . . . . 5074 1 56 . 1 1 11 11 LEU HB2 H 1 1.85 . . . . . . . . . . . 5074 1 57 . 1 1 11 11 LEU HG H 1 1.62 . . . . . . . . . . . 5074 1 58 . 1 1 11 11 LEU HD11 H 1 0.97 . . . . . . . . . . . 5074 1 59 . 1 1 11 11 LEU HD12 H 1 0.97 . . . . . . . . . . . 5074 1 60 . 1 1 11 11 LEU HD13 H 1 0.97 . . . . . . . . . . . 5074 1 61 . 1 1 11 11 LEU HD21 H 1 0.97 . . . . . . . . . . . 5074 1 62 . 1 1 11 11 LEU HD22 H 1 0.97 . . . . . . . . . . . 5074 1 63 . 1 1 11 11 LEU HD23 H 1 0.97 . . . . . . . . . . . 5074 1 64 . 1 1 12 12 THR H H 1 8.07 . . . . . . . . . . . 5074 1 65 . 1 1 12 12 THR HA H 1 3.47 . . . . . . . . . . . 5074 1 66 . 1 1 12 12 THR HB H 1 4.46 . . . . . . . . . . . 5074 1 67 . 1 1 12 12 THR HG21 H 1 1.18 . . . . . . . . . . . 5074 1 68 . 1 1 12 12 THR HG22 H 1 1.18 . . . . . . . . . . . 5074 1 69 . 1 1 12 12 THR HG23 H 1 1.18 . . . . . . . . . . . 5074 1 70 . 1 1 13 13 THR H H 1 8.14 . . . . . . . . . . . 5074 1 71 . 1 1 13 13 THR HA H 1 3.78 . . . . . . . . . . . 5074 1 72 . 1 1 13 13 THR HB H 1 4.34 . . . . . . . . . . . 5074 1 73 . 1 1 13 13 THR HG21 H 1 1.19 . . . . . . . . . . . 5074 1 74 . 1 1 13 13 THR HG22 H 1 1.19 . . . . . . . . . . . 5074 1 75 . 1 1 13 13 THR HG23 H 1 1.19 . . . . . . . . . . . 5074 1 76 . 1 1 14 14 LEU H H 1 7.49 . . . . . . . . . . . 5074 1 77 . 1 1 14 14 LEU HA H 1 3.65 . . . . . . . . . . . 5074 1 78 . 1 1 14 14 LEU HB2 H 1 1.32 . . . . . . . . . . . 5074 1 79 . 1 1 14 14 LEU HB3 H 1 1.78 . . . . . . . . . . . 5074 1 80 . 1 1 14 14 LEU HG H 1 1.53 . . . . . . . . . . . 5074 1 81 . 1 1 14 14 LEU HD11 H 1 0.71 . . . . . . . . . . . 5074 1 82 . 1 1 14 14 LEU HD12 H 1 0.71 . . . . . . . . . . . 5074 1 83 . 1 1 14 14 LEU HD13 H 1 0.71 . . . . . . . . . . . 5074 1 84 . 1 1 14 14 LEU HD21 H 1 0.81 . . . . . . . . . . . 5074 1 85 . 1 1 14 14 LEU HD22 H 1 0.81 . . . . . . . . . . . 5074 1 86 . 1 1 14 14 LEU HD23 H 1 0.81 . . . . . . . . . . . 5074 1 87 . 1 1 15 15 LEU H H 1 7.95 . . . . . . . . . . . 5074 1 88 . 1 1 15 15 LEU HA H 1 3.69 . . . . . . . . . . . 5074 1 89 . 1 1 15 15 LEU HB2 H 1 0.07 . . . . . . . . . . . 5074 1 90 . 1 1 15 15 LEU HB3 H 1 1.42 . . . . . . . . . . . 5074 1 91 . 1 1 15 15 LEU HG H 1 1.71 . . . . . . . . . . . 5074 1 92 . 1 1 15 15 LEU HD11 H 1 0.75 . . . . . . . . . . . 5074 1 93 . 1 1 15 15 LEU HD12 H 1 0.75 . . . . . . . . . . . 5074 1 94 . 1 1 15 15 LEU HD13 H 1 0.75 . . . . . . . . . . . 5074 1 95 . 1 1 15 15 LEU HD21 H 1 0.96 . . . . . . . . . . . 5074 1 96 . 1 1 15 15 LEU HD22 H 1 0.96 . . . . . . . . . . . 5074 1 97 . 1 1 15 15 LEU HD23 H 1 0.96 . . . . . . . . . . . 5074 1 98 . 1 1 16 16 ARG H H 1 7.93 . . . . . . . . . . . 5074 1 99 . 1 1 16 16 ARG HA H 1 4.25 . . . . . . . . . . . 5074 1 100 . 1 1 16 16 ARG HB2 H 1 1.94 . . . . . . . . . . . 5074 1 101 . 1 1 16 16 ARG HB3 H 1 1.99 . . . . . . . . . . . 5074 1 102 . 1 1 16 16 ARG HG2 H 1 1.70 . . . . . . . . . . . 5074 1 103 . 1 1 16 16 ARG HG3 H 1 1.86 . . . . . . . . . . . 5074 1 104 . 1 1 16 16 ARG HD2 H 1 3.28 . . . . . . . . . . . 5074 1 105 . 1 1 16 16 ARG HE H 1 7.32 . . . . . . . . . . . 5074 1 106 . 1 1 17 17 ARG H H 1 8.27 . . . . . . . . . . . 5074 1 107 . 1 1 17 17 ARG HA H 1 3.95 . . . . . . . . . . . 5074 1 108 . 1 1 17 17 ARG HB2 H 1 1.69 . . . . . . . . . . . 5074 1 109 . 1 1 17 17 ARG HB3 H 1 1.83 . . . . . . . . . . . 5074 1 110 . 1 1 17 17 ARG HG2 H 1 1.57 . . . . . . . . . . . 5074 1 111 . 1 1 17 17 ARG HD2 H 1 2.93 . . . . . . . . . . . 5074 1 112 . 1 1 17 17 ARG HD3 H 1 3.13 . . . . . . . . . . . 5074 1 113 . 1 1 17 17 ARG HE H 1 7.13 . . . . . . . . . . . 5074 1 114 . 1 1 18 18 TYR H H 1 7.78 . . . . . . . . . . . 5074 1 115 . 1 1 18 18 TYR HA H 1 4.65 . . . . . . . . . . . 5074 1 116 . 1 1 18 18 TYR HB2 H 1 2.40 . . . . . . . . . . . 5074 1 117 . 1 1 18 18 TYR HB3 H 1 2.33 . . . . . . . . . . . 5074 1 118 . 1 1 18 18 TYR HE1 H 1 6.86 . . . . . . . . . . . 5074 1 119 . 1 1 18 18 TYR HD1 H 1 6.65 . . . . . . . . . . . 5074 1 120 . 1 1 19 19 ASN H H 1 8.00 . . . . . . . . . . . 5074 1 121 . 1 1 19 19 ASN HA H 1 4.38 . . . . . . . . . . . 5074 1 122 . 1 1 19 19 ASN HB2 H 1 2.82 . . . . . . . . . . . 5074 1 123 . 1 1 19 19 ASN HB3 H 1 3.23 . . . . . . . . . . . 5074 1 124 . 1 1 19 19 ASN HD21 H 1 6.91 . . . . . . . . . . . 5074 1 125 . 1 1 19 19 ASN HD22 H 1 7.67 . . . . . . . . . . . 5074 1 126 . 1 1 20 20 ILE H H 1 8.43 . . . . . . . . . . . 5074 1 127 . 1 1 20 20 ILE HA H 1 4.46 . . . . . . . . . . . 5074 1 128 . 1 1 20 20 ILE HB H 1 1.73 . . . . . . . . . . . 5074 1 129 . 1 1 20 20 ILE HG12 H 1 1.56 . . . . . . . . . . . 5074 1 130 . 1 1 20 20 ILE HD11 H 1 0.80 . . . . . . . . . . . 5074 1 131 . 1 1 20 20 ILE HD12 H 1 0.80 . . . . . . . . . . . 5074 1 132 . 1 1 20 20 ILE HD13 H 1 0.80 . . . . . . . . . . . 5074 1 133 . 1 1 20 20 ILE HG21 H 1 1.07 . . . . . . . . . . . 5074 1 134 . 1 1 20 20 ILE HG22 H 1 1.07 . . . . . . . . . . . 5074 1 135 . 1 1 20 20 ILE HG23 H 1 1.07 . . . . . . . . . . . 5074 1 136 . 1 1 21 21 PRO HA H 1 4.48 . . . . . . . . . . . 5074 1 137 . 1 1 21 21 PRO HB2 H 1 2.00 . . . . . . . . . . . 5074 1 138 . 1 1 21 21 PRO HB3 H 1 2.36 . . . . . . . . . . . 5074 1 139 . 1 1 21 21 PRO HG2 H 1 2.22 . . . . . . . . . . . 5074 1 140 . 1 1 21 21 PRO HG3 H 1 2.09 . . . . . . . . . . . 5074 1 141 . 1 1 21 21 PRO HD2 H 1 3.86 . . . . . . . . . . . 5074 1 142 . 1 1 21 21 PRO HD3 H 1 4.26 . . . . . . . . . . . 5074 1 143 . 1 1 22 22 HIS H H 1 8.28 . . . . . . . . . . . 5074 1 144 . 1 1 22 22 HIS HA H 1 4.99 . . . . . . . . . . . 5074 1 145 . 1 1 22 22 HIS HB2 H 1 2.48 . . . . . . . . . . . 5074 1 146 . 1 1 22 22 HIS HB3 H 1 2.76 . . . . . . . . . . . 5074 1 147 . 1 1 22 22 HIS HD2 H 1 7.21 . . . . . . . . . . . 5074 1 148 . 1 1 22 22 HIS HE1 H 1 8.21 . . . . . . . . . . . 5074 1 149 . 1 1 23 23 GLY H H 1 7.65 . . . . . . . . . . . 5074 1 150 . 1 1 23 23 GLY HA2 H 1 3.96 . . . . . . . . . . . 5074 1 151 . 1 1 23 23 GLY HA3 H 1 4.48 . . . . . . . . . . . 5074 1 152 . 1 1 24 24 PRO HA H 1 4.38 . . . . . . . . . . . 5074 1 153 . 1 1 24 24 PRO HB2 H 1 1.90 . . . . . . . . . . . 5074 1 154 . 1 1 24 24 PRO HB3 H 1 2.35 . . . . . . . . . . . 5074 1 155 . 1 1 24 24 PRO HG2 H 1 2.19 . . . . . . . . . . . 5074 1 156 . 1 1 24 24 PRO HG3 H 1 2.06 . . . . . . . . . . . 5074 1 157 . 1 1 24 24 PRO HD2 H 1 3.71 . . . . . . . . . . . 5074 1 158 . 1 1 25 25 VAL H H 1 8.90 . . . . . . . . . . . 5074 1 159 . 1 1 25 25 VAL HA H 1 3.91 . . . . . . . . . . . 5074 1 160 . 1 1 25 25 VAL HB H 1 2.04 . . . . . . . . . . . 5074 1 161 . 1 1 25 25 VAL HG11 H 1 0.70 . . . . . . . . . . . 5074 1 162 . 1 1 25 25 VAL HG12 H 1 0.70 . . . . . . . . . . . 5074 1 163 . 1 1 25 25 VAL HG13 H 1 0.70 . . . . . . . . . . . 5074 1 164 . 1 1 25 25 VAL HG21 H 1 0.88 . . . . . . . . . . . 5074 1 165 . 1 1 25 25 VAL HG22 H 1 0.88 . . . . . . . . . . . 5074 1 166 . 1 1 25 25 VAL HG23 H 1 0.88 . . . . . . . . . . . 5074 1 167 . 1 1 26 26 VAL H H 1 7.79 . . . . . . . . . . . 5074 1 168 . 1 1 26 26 VAL HA H 1 4.82 . . . . . . . . . . . 5074 1 169 . 1 1 26 26 VAL HB H 1 2.49 . . . . . . . . . . . 5074 1 170 . 1 1 26 26 VAL HG11 H 1 0.97 . . . . . . . . . . . 5074 1 171 . 1 1 26 26 VAL HG12 H 1 0.97 . . . . . . . . . . . 5074 1 172 . 1 1 26 26 VAL HG13 H 1 0.97 . . . . . . . . . . . 5074 1 173 . 1 1 26 26 VAL HG21 H 1 0.97 . . . . . . . . . . . 5074 1 174 . 1 1 26 26 VAL HG22 H 1 0.97 . . . . . . . . . . . 5074 1 175 . 1 1 26 26 VAL HG23 H 1 0.97 . . . . . . . . . . . 5074 1 176 . 1 1 27 27 GLY H H 1 9.14 . . . . . . . . . . . 5074 1 177 . 1 1 27 27 GLY HA2 H 1 3.90 . . . . . . . . . . . 5074 1 178 . 1 1 27 27 GLY HA3 H 1 4.18 . . . . . . . . . . . 5074 1 179 . 1 1 28 28 SER H H 1 8.46 . . . . . . . . . . . 5074 1 180 . 1 1 28 28 SER HA H 1 4.48 . . . . . . . . . . . 5074 1 181 . 1 1 28 28 SER HB2 H 1 4.12 . . . . . . . . . . . 5074 1 182 . 1 1 28 28 SER HB3 H 1 4.00 . . . . . . . . . . . 5074 1 183 . 1 1 29 29 THR H H 1 7.96 . . . . . . . . . . . 5074 1 184 . 1 1 29 29 THR HA H 1 4.70 . . . . . . . . . . . 5074 1 185 . 1 1 29 29 THR HB H 1 4.57 . . . . . . . . . . . 5074 1 186 . 1 1 29 29 THR HG21 H 1 1.28 . . . . . . . . . . . 5074 1 187 . 1 1 29 29 THR HG22 H 1 1.28 . . . . . . . . . . . 5074 1 188 . 1 1 29 29 THR HG23 H 1 1.28 . . . . . . . . . . . 5074 1 189 . 1 1 30 30 ARG H H 1 7.99 . . . . . . . . . . . 5074 1 190 . 1 1 30 30 ARG HA H 1 4.10 . . . . . . . . . . . 5074 1 191 . 1 1 30 30 ARG HB2 H 1 2.04 . . . . . . . . . . . 5074 1 192 . 1 1 30 30 ARG HB3 H 1 1.96 . . . . . . . . . . . 5074 1 193 . 1 1 30 30 ARG HG2 H 1 1.56 . . . . . . . . . . . 5074 1 194 . 1 1 30 30 ARG HD3 H 1 3.19 . . . . . . . . . . . 5074 1 195 . 1 1 30 30 ARG HD2 H 1 3.39 . . . . . . . . . . . 5074 1 196 . 1 1 30 30 ARG HE H 1 6.71 . . . . . . . . . . . 5074 1 197 . 1 1 31 31 ARG H H 1 8.82 . . . . . . . . . . . 5074 1 198 . 1 1 31 31 ARG HA H 1 4.09 . . . . . . . . . . . 5074 1 199 . 1 1 31 31 ARG HB2 H 1 1.89 . . . . . . . . . . . 5074 1 200 . 1 1 31 31 ARG HB3 H 1 1.94 . . . . . . . . . . . 5074 1 201 . 1 1 31 31 ARG HG2 H 1 1.81 . . . . . . . . . . . 5074 1 202 . 1 1 31 31 ARG HD2 H 1 3.33 . . . . . . . . . . . 5074 1 203 . 1 1 31 31 ARG HE H 1 7.51 . . . . . . . . . . . 5074 1 204 . 1 1 32 32 LEU H H 1 7.65 . . . . . . . . . . . 5074 1 205 . 1 1 32 32 LEU HA H 1 4.11 . . . . . . . . . . . 5074 1 206 . 1 1 32 32 LEU HB3 H 1 1.59 . . . . . . . . . . . 5074 1 207 . 1 1 32 32 LEU HG H 1 1.36 . . . . . . . . . . . 5074 1 208 . 1 1 32 32 LEU HB2 H 1 1.53 . . . . . . . . . . . 5074 1 209 . 1 1 32 32 LEU HD11 H 1 0.89 . . . . . . . . . . . 5074 1 210 . 1 1 32 32 LEU HD12 H 1 0.89 . . . . . . . . . . . 5074 1 211 . 1 1 32 32 LEU HD13 H 1 0.89 . . . . . . . . . . . 5074 1 212 . 1 1 32 32 LEU HD21 H 1 0.73 . . . . . . . . . . . 5074 1 213 . 1 1 32 32 LEU HD22 H 1 0.73 . . . . . . . . . . . 5074 1 214 . 1 1 32 32 LEU HD23 H 1 0.73 . . . . . . . . . . . 5074 1 215 . 1 1 33 33 TYR H H 1 7.48 . . . . . . . . . . . 5074 1 216 . 1 1 33 33 TYR HA H 1 4.50 . . . . . . . . . . . 5074 1 217 . 1 1 33 33 TYR HB2 H 1 2.96 . . . . . . . . . . . 5074 1 218 . 1 1 33 33 TYR HB3 H 1 3.25 . . . . . . . . . . . 5074 1 219 . 1 1 33 33 TYR HD1 H 1 7.06 . . . . . . . . . . . 5074 1 220 . 1 1 33 33 TYR HE1 H 1 7.06 . . . . . . . . . . . 5074 1 221 . 1 1 34 34 GLU H H 1 8.82 . . . . . . . . . . . 5074 1 222 . 1 1 34 34 GLU HA H 1 3.82 . . . . . . . . . . . 5074 1 223 . 1 1 34 34 GLU HB2 H 1 2.16 . . . . . . . . . . . 5074 1 224 . 1 1 34 34 GLU HB3 H 1 2.37 . . . . . . . . . . . 5074 1 225 . 1 1 34 34 GLU HG2 H 1 2.69 . . . . . . . . . . . 5074 1 226 . 1 1 35 35 LYS H H 1 7.81 . . . . . . . . . . . 5074 1 227 . 1 1 35 35 LYS HA H 1 4.31 . . . . . . . . . . . 5074 1 228 . 1 1 35 35 LYS HB2 H 1 2.07 . . . . . . . . . . . 5074 1 229 . 1 1 35 35 LYS HB3 H 1 2.18 . . . . . . . . . . . 5074 1 230 . 1 1 35 35 LYS HG2 H 1 1.57 . . . . . . . . . . . 5074 1 231 . 1 1 35 35 LYS HD2 H 1 1.70 . . . . . . . . . . . 5074 1 232 . 1 1 35 35 LYS HE2 H 1 3.07 . . . . . . . . . . . 5074 1 233 . 1 1 36 36 LYS H H 1 7.96 . . . . . . . . . . . 5074 1 234 . 1 1 36 36 LYS HA H 1 4.34 . . . . . . . . . . . 5074 1 235 . 1 1 36 36 LYS HB2 H 1 2.30 . . . . . . . . . . . 5074 1 236 . 1 1 36 36 LYS HG2 H 1 1.77 . . . . . . . . . . . 5074 1 237 . 1 1 36 36 LYS HG3 H 1 1.86 . . . . . . . . . . . 5074 1 238 . 1 1 36 36 LYS HD2 H 1 2.06 . . . . . . . . . . . 5074 1 239 . 1 1 36 36 LYS HE2 H 1 2.99 . . . . . . . . . . . 5074 1 240 . 1 1 36 36 LYS HE3 H 1 3.18 . . . . . . . . . . . 5074 1 241 . 1 1 37 37 ILE H H 1 8.35 . . . . . . . . . . . 5074 1 242 . 1 1 37 37 ILE HA H 1 3.71 . . . . . . . . . . . 5074 1 243 . 1 1 37 37 ILE HB H 1 1.83 . . . . . . . . . . . 5074 1 244 . 1 1 37 37 ILE HG12 H 1 1.80 . . . . . . . . . . . 5074 1 245 . 1 1 37 37 ILE HG21 H 1 0.76 . . . . . . . . . . . 5074 1 246 . 1 1 37 37 ILE HG22 H 1 0.76 . . . . . . . . . . . 5074 1 247 . 1 1 37 37 ILE HG23 H 1 0.76 . . . . . . . . . . . 5074 1 248 . 1 1 37 37 ILE HD11 H 1 0.96 . . . . . . . . . . . 5074 1 249 . 1 1 37 37 ILE HD12 H 1 0.96 . . . . . . . . . . . 5074 1 250 . 1 1 37 37 ILE HD13 H 1 0.96 . . . . . . . . . . . 5074 1 251 . 1 1 38 38 PHE H H 1 8.28 . . . . . . . . . . . 5074 1 252 . 1 1 38 38 PHE HA H 1 4.56 . . . . . . . . . . . 5074 1 253 . 1 1 38 38 PHE HB2 H 1 3.41 . . . . . . . . . . . 5074 1 254 . 1 1 38 38 PHE HD1 H 1 7.47 . . . . . . . . . . . 5074 1 255 . 1 1 38 38 PHE HE1 H 1 7.41 . . . . . . . . . . . 5074 1 256 . 1 1 39 39 GLU H H 1 8.83 . . . . . . . . . . . 5074 1 257 . 1 1 39 39 GLU HA H 1 3.86 . . . . . . . . . . . 5074 1 258 . 1 1 39 39 GLU HB2 H 1 2.16 . . . . . . . . . . . 5074 1 259 . 1 1 39 39 GLU HG2 H 1 2.31 . . . . . . . . . . . 5074 1 260 . 1 1 39 39 GLU HG3 H 1 2.73 . . . . . . . . . . . 5074 1 261 . 1 1 40 40 TYR H H 1 8.12 . . . . . . . . . . . 5074 1 262 . 1 1 40 40 TYR HA H 1 4.06 . . . . . . . . . . . 5074 1 263 . 1 1 40 40 TYR HB2 H 1 3.10 . . . . . . . . . . . 5074 1 264 . 1 1 40 40 TYR HB3 H 1 3.16 . . . . . . . . . . . 5074 1 265 . 1 1 40 40 TYR HD1 H 1 6.63 . . . . . . . . . . . 5074 1 266 . 1 1 40 40 TYR HE1 H 1 6.43 . . . . . . . . . . . 5074 1 267 . 1 1 41 41 GLU H H 1 8.99 . . . . . . . . . . . 5074 1 268 . 1 1 41 41 GLU HA H 1 3.86 . . . . . . . . . . . 5074 1 269 . 1 1 41 41 GLU HB2 H 1 2.09 . . . . . . . . . . . 5074 1 270 . 1 1 41 41 GLU HB3 H 1 2.29 . . . . . . . . . . . 5074 1 271 . 1 1 41 41 GLU HG2 H 1 2.97 . . . . . . . . . . . 5074 1 272 . 1 1 41 41 GLU HG3 H 1 2.33 . . . . . . . . . . . 5074 1 273 . 1 1 42 42 THR H H 1 8.19 . . . . . . . . . . . 5074 1 274 . 1 1 42 42 THR HA H 1 3.92 . . . . . . . . . . . 5074 1 275 . 1 1 42 42 THR HB H 1 4.08 . . . . . . . . . . . 5074 1 276 . 1 1 42 42 THR HG21 H 1 1.07 . . . . . . . . . . . 5074 1 277 . 1 1 42 42 THR HG22 H 1 1.07 . . . . . . . . . . . 5074 1 278 . 1 1 42 42 THR HG23 H 1 1.07 . . . . . . . . . . . 5074 1 279 . 1 1 43 43 GLN H H 1 7.68 . . . . . . . . . . . 5074 1 280 . 1 1 43 43 GLN HA H 1 4.12 . . . . . . . . . . . 5074 1 281 . 1 1 43 43 GLN HB2 H 1 2.08 . . . . . . . . . . . 5074 1 282 . 1 1 43 43 GLN HG2 H 1 2.39 . . . . . . . . . . . 5074 1 283 . 1 1 43 43 GLN HG3 H 1 2.46 . . . . . . . . . . . 5074 1 284 . 1 1 43 43 GLN HE21 H 1 6.85 . . . . . . . . . . . 5074 1 285 . 1 1 43 43 GLN HE22 H 1 7.43 . . . . . . . . . . . 5074 1 286 . 1 1 44 44 ARG H H 1 7.78 . . . . . . . . . . . 5074 1 287 . 1 1 44 44 ARG HA H 1 4.24 . . . . . . . . . . . 5074 1 288 . 1 1 44 44 ARG HB2 H 1 1.86 . . . . . . . . . . . 5074 1 289 . 1 1 44 44 ARG HB3 H 1 1.93 . . . . . . . . . . . 5074 1 290 . 1 1 44 44 ARG HG2 H 1 1.70 . . . . . . . . . . . 5074 1 291 . 1 1 44 44 ARG HG3 H 1 1.77 . . . . . . . . . . . 5074 1 292 . 1 1 44 44 ARG HD2 H 1 3.25 . . . . . . . . . . . 5074 1 293 . 1 1 44 44 ARG HE H 1 7.32 . . . . . . . . . . . 5074 1 294 . 1 1 45 45 ARG H H 1 7.78 . . . . . . . . . . . 5074 1 295 . 1 1 45 45 ARG HA H 1 4.08 . . . . . . . . . . . 5074 1 296 . 1 1 45 45 ARG HB2 H 1 1.84 . . . . . . . . . . . 5074 1 297 . 1 1 45 45 ARG HB3 H 1 1.61 . . . . . . . . . . . 5074 1 298 . 1 1 45 45 ARG HG2 H 1 1.52 . . . . . . . . . . . 5074 1 299 . 1 1 45 45 ARG HD2 H 1 3.01 . . . . . . . . . . . 5074 1 300 . 1 1 45 45 ARG HE H 1 7.23 . . . . . . . . . . . 5074 1 301 . 1 1 46 46 ARG H H 1 7.93 . . . . . . . . . . . 5074 1 302 . 1 1 46 46 ARG HA H 1 4.31 . . . . . . . . . . . 5074 1 303 . 1 1 46 46 ARG HB2 H 1 1.88 . . . . . . . . . . . 5074 1 304 . 1 1 46 46 ARG HB3 H 1 1.94 . . . . . . . . . . . 5074 1 305 . 1 1 46 46 ARG HG2 H 1 1.68 . . . . . . . . . . . 5074 1 306 . 1 1 46 46 ARG HG3 H 1 1.75 . . . . . . . . . . . 5074 1 307 . 1 1 46 46 ARG HD2 H 1 3.25 . . . . . . . . . . . 5074 1 308 . 1 1 46 46 ARG HE H 1 7.28 . . . . . . . . . . . 5074 1 309 . 1 1 47 47 LEU H H 1 8.06 . . . . . . . . . . . 5074 1 310 . 1 1 47 47 LEU HA H 1 4.43 . . . . . . . . . . . 5074 1 311 . 1 1 47 47 LEU HB2 H 1 1.74 . . . . . . . . . . . 5074 1 312 . 1 1 47 47 LEU HG H 1 1.66 . . . . . . . . . . . 5074 1 313 . 1 1 47 47 LEU HD11 H 1 0.92 . . . . . . . . . . . 5074 1 314 . 1 1 47 47 LEU HD12 H 1 0.92 . . . . . . . . . . . 5074 1 315 . 1 1 47 47 LEU HD13 H 1 0.92 . . . . . . . . . . . 5074 1 316 . 1 1 47 47 LEU HD21 H 1 0.97 . . . . . . . . . . . 5074 1 317 . 1 1 47 47 LEU HD22 H 1 0.97 . . . . . . . . . . . 5074 1 318 . 1 1 47 47 LEU HD23 H 1 0.97 . . . . . . . . . . . 5074 1 319 . 1 1 48 48 SER H H 1 8.19 . . . . . . . . . . . 5074 1 320 . 1 1 48 48 SER HA H 1 4.81 . . . . . . . . . . . 5074 1 321 . 1 1 48 48 SER HB2 H 1 3.83 . . . . . . . . . . . 5074 1 322 . 1 1 48 48 SER HB3 H 1 3.95 . . . . . . . . . . . 5074 1 323 . 1 1 49 49 PRO HA H 1 4.79 . . . . . . . . . . . 5074 1 324 . 1 1 49 49 PRO HB2 H 1 2.44 . . . . . . . . . . . 5074 1 325 . 1 1 49 49 PRO HB3 H 1 2.00 . . . . . . . . . . . 5074 1 326 . 1 1 49 49 PRO HG2 H 1 2.11 . . . . . . . . . . . 5074 1 327 . 1 1 49 49 PRO HD2 H 1 3.74 . . . . . . . . . . . 5074 1 328 . 1 1 49 49 PRO HD3 H 1 3.89 . . . . . . . . . . . 5074 1 329 . 1 1 50 50 PRO HA H 1 4.54 . . . . . . . . . . . 5074 1 330 . 1 1 50 50 PRO HB2 H 1 2.40 . . . . . . . . . . . 5074 1 331 . 1 1 50 50 PRO HB3 H 1 2.04 . . . . . . . . . . . 5074 1 332 . 1 1 50 50 PRO HG2 H 1 2.11 . . . . . . . . . . . 5074 1 333 . 1 1 50 50 PRO HD2 H 1 3.74 . . . . . . . . . . . 5074 1 334 . 1 1 50 50 PRO HD3 H 1 3.89 . . . . . . . . . . . 5074 1 335 . 1 1 51 51 SER H H 1 8.54 . . . . . . . . . . . 5074 1 336 . 1 1 51 51 SER HA H 1 4.54 . . . . . . . . . . . 5074 1 337 . 1 1 51 51 SER HB2 H 1 4.00 . . . . . . . . . . . 5074 1 338 . 1 1 51 51 SER HB3 H 1 3.96 . . . . . . . . . . . 5074 1 339 . 1 1 52 52 SER H H 1 8.48 . . . . . . . . . . . 5074 1 340 . 1 1 52 52 SER HA H 1 4.62 . . . . . . . . . . . 5074 1 341 . 1 1 52 52 SER HB2 H 1 4.01 . . . . . . . . . . . 5074 1 342 . 1 1 52 52 SER HB3 H 1 3.96 . . . . . . . . . . . 5074 1 343 . 1 1 53 53 SER H H 1 8.11 . . . . . . . . . . . 5074 1 344 . 1 1 53 53 SER HA H 1 4.36 . . . . . . . . . . . 5074 1 345 . 1 1 53 53 SER HB2 H 1 3.93 . . . . . . . . . . . 5074 1 stop_ save_