data_25699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25699 _Entry.Title ; Structure of an N-terminal membrane-anchoring region of the glycosyltransferase WaaG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-13 _Entry.Accession_date 2015-07-13 _Entry.Last_release_date 2015-08-17 _Entry.Original_release_date 2015-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Jobst Liebau . . . 25699 2 Pontus Pettersson . . . 25699 3 Scarlett Szpryngiel . . . 25699 4 Lena Maler . . . 25699 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID WaaG . 25699 binding . 25699 glycosyltransferase . 25699 membrane . 25699 peptide . 25699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 25699 '1H chemical shifts' 219 25699 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2015-08-27 2015-07-13 update BMRB 'update entry citation' 25699 1 . . 2015-08-17 2015-07-13 original author 'original release' 25699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2IW1 'NMR structure of residues 103-132.' 25699 PDB 2N58 'BMRB Entrying Tracking System' 25699 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25699 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26244737 _Citation.Full_citation . _Citation.Title ; Membrane Interaction of the Glycosyltransferase WaaG ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical Journal' _Citation.Journal_volume 109 _Citation.Journal_issue 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 552 _Citation.Page_last 563 _Citation.Year 2015 _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 Jobst Liebau . . . 25699 1 2 Pontus Pettersson . . . 25699 1 3 Scarlett Szpryngiel . . . 25699 1 4 Lena Maler . . . 25699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25699 _Assembly.ID 1 _Assembly.Name 'N-terminal membrane-anchoring region of the glycosyltransferase WaaG' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YAEKVAQEKGFLYRLTSRYR HYAAFERATF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment MIR-WaaG _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3680.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2IV7 . "Crystal Structure Of Waag, A Glycosyltransferase Involved In Lipopolysaccharide Biosynthesis" . . . . . 100.00 374 100.00 100.00 6.00e-10 . . . . 25699 1 2 no PDB 2IW1 . "Crystal Structure Of Waag, A Glycosyltransferase Involved In Lipopolysaccharide Biosynthesis" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 3 no PDB 2N58 . "Structure Of An N-terminal Membrane-anchoring Region Of The Glycosyltransferase Waag" . . . . . 100.00 30 100.00 100.00 8.39e-11 . . . . 25699 1 4 no DBJ BAE77661 . "glucosyltransferase I [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 5 no DBJ BAJ45372 . "glucosyltransferase I [Escherichia coli DH1]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 6 no DBJ BAL40224 . "glucosyltransferase I [Escherichia coli str. K-12 substr. MDS42]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 7 no EMBL CDJ73243 . "glucosyltransferase I [Escherichia coli str. K-12 substr. MC4100]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 8 no EMBL CDP74575 . "Glucosyltransferase I [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 9 no EMBL CDP74638 . "Putative uncharacterized protein [Escherichia coli D6-117.29]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 10 no EMBL CDU41766 . "Glucosyltransferase I [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 11 no EMBL CDY63068 . "lipopolysaccharide glucosyltransferase I [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 12 no GB AAA03743 . "rfaG [Escherichia coli]" . . . . . 100.00 217 100.00 100.00 1.88e-10 . . . . 25699 1 13 no GB AAA24082 . "lipopolysaccharide core biosynthesis protein [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 14 no GB AAB18608 . "glucosyltransferase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 15 no GB AAC76655 . "UDP-glucose:(heptosyl)lipopolysaccharide alpha-1,3-glucosyltransferase; lipopolysaccharide core biosynthesis protein; lipopolys" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 16 no GB ACB04681 . "glucosyltransferase I [Escherichia coli str. K-12 substr. DH10B]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 17 no REF NP_418088 . "UDP-glucose:(heptosyl)lipopolysaccharide alpha-1,3-glucosyltransferase; lipopolysaccharide core biosynthesis protein; lipopolys" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 18 no REF WP_000634279 . "MULTISPECIES: glucosyltransferase [Escherichia]" . . . . . 100.00 374 100.00 100.00 6.18e-10 . . . . 25699 1 19 no REF WP_000634283 . "LPS biosynthesis protein [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 20 no REF WP_000634284 . "glucosyltransferase [Escherichia coli]" . . . . . 100.00 374 100.00 100.00 4.92e-10 . . . . 25699 1 21 no REF WP_000634289 . "MULTISPECIES: glucosyltransferase [Escherichia]" . . . . . 100.00 374 100.00 100.00 5.32e-10 . . . . 25699 1 22 no SP P25740 . "RecName: Full=Lipopolysaccharide core biosynthesis protein RfaG; AltName: Full=Glucosyltransferase I" . . . . . 100.00 374 100.00 100.00 4.87e-10 . . . . 25699 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 TYR . 25699 1 2 2 ALA . 25699 1 3 3 GLU . 25699 1 4 4 LYS . 25699 1 5 5 VAL . 25699 1 6 6 ALA . 25699 1 7 7 GLN . 25699 1 8 8 GLU . 25699 1 9 9 LYS . 25699 1 10 10 GLY . 25699 1 11 11 PHE . 25699 1 12 12 LEU . 25699 1 13 13 TYR . 25699 1 14 14 ARG . 25699 1 15 15 LEU . 25699 1 16 16 THR . 25699 1 17 17 SER . 25699 1 18 18 ARG . 25699 1 19 19 TYR . 25699 1 20 20 ARG . 25699 1 21 21 HIS . 25699 1 22 22 TYR . 25699 1 23 23 ALA . 25699 1 24 24 ALA . 25699 1 25 25 PHE . 25699 1 26 26 GLU . 25699 1 27 27 ARG . 25699 1 28 28 ALA . 25699 1 29 29 THR . 25699 1 30 30 PHE . 25699 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 . TYR 1 1 25699 1 . ALA 2 2 25699 1 . GLU 3 3 25699 1 . LYS 4 4 25699 1 . VAL 5 5 25699 1 . ALA 6 6 25699 1 . GLN 7 7 25699 1 . GLU 8 8 25699 1 . LYS 9 9 25699 1 . GLY 10 10 25699 1 . PHE 11 11 25699 1 . LEU 12 12 25699 1 . TYR 13 13 25699 1 . ARG 14 14 25699 1 . LEU 15 15 25699 1 . THR 16 16 25699 1 . SER 17 17 25699 1 . ARG 18 18 25699 1 . TYR 19 19 25699 1 . ARG 20 20 25699 1 . HIS 21 21 25699 1 . TYR 22 22 25699 1 . ALA 23 23 25699 1 . ALA 24 24 25699 1 . PHE 25 25 25699 1 . GLU 26 26 25699 1 . ARG 27 27 25699 1 . ALA 28 28 25699 1 . THR 29 29 25699 1 . PHE 30 30 25699 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 25699 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25699 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 25699 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25699 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25699 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM sodium phosphate buffer, pH 5.7' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 0.6 . . mM . . . . 25699 1 2 DPC '[U-100% 2H]' . . . . . . 50 . . mM . . . . 25699 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25699 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25699 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25699 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25699 _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 'ionic strength' 50 . mM 25699 1 pH 5.7 . pH 25699 1 pressure 1 . atm 25699 1 temperature 273 . K 25699 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25699 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25699 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25699 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25699 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryo-probe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25699 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 cryo-probe . . 25699 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 25699 _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 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25699 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25699 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25699 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ref1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Ref1 _Chem_shift_reference.Entry_ID 25699 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.70 internal indirect 0.2514679 . . . . . . . . . 25699 1 H 1 water protons . . . . ppm 4.70 internal direct 1.0 . . . . . . . . . 25699 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25699 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Ref1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25699 1 2 '2D 1H-13C HSQC' . . . 25699 1 3 '2D 1H-1H TOCSY' . . . 25699 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 TYR HA H 1 4.018 0.009 . 1 . . . . 1 TYR HA . 25699 1 2 . 1 1 1 1 TYR HB2 H 1 2.963 0.001 . 2 . . . . 1 TYR HB2 . 25699 1 3 . 1 1 1 1 TYR HB3 H 1 2.963 0.001 . 2 . . . . 1 TYR HB3 . 25699 1 4 . 1 1 1 1 TYR HD1 H 1 6.987 0.004 . 3 . . . . 1 TYR HD1 . 25699 1 5 . 1 1 1 1 TYR HD2 H 1 6.987 0.004 . 3 . . . . 1 TYR HD2 . 25699 1 6 . 1 1 1 1 TYR HE1 H 1 6.713 0.001 . 3 . . . . 1 TYR HE1 . 25699 1 7 . 1 1 1 1 TYR HE2 H 1 6.713 0.001 . 3 . . . . 1 TYR HE2 . 25699 1 8 . 1 1 1 1 TYR CA C 13 57.628 0.000 . 1 . . . . 1 TYR CA . 25699 1 9 . 1 1 1 1 TYR CB C 13 43.194 0.000 . 1 . . . . 1 TYR CB . 25699 1 10 . 1 1 1 1 TYR CD1 C 13 133.505 0.000 . 3 . . . . 1 TYR CD1 . 25699 1 11 . 1 1 1 1 TYR CE1 C 13 118.612 0.000 . 3 . . . . 1 TYR CE1 . 25699 1 12 . 1 1 2 2 ALA H H 1 8.067 0.000 . 1 . . . . 2 ALA H . 25699 1 13 . 1 1 2 2 ALA HA H 1 4.079 0.003 . 1 . . . . 2 ALA HA . 25699 1 14 . 1 1 2 2 ALA HB1 H 1 1.098 0.001 . 1 . . . . 2 ALA HB . 25699 1 15 . 1 1 2 2 ALA HB2 H 1 1.098 0.001 . 1 . . . . 2 ALA HB . 25699 1 16 . 1 1 2 2 ALA HB3 H 1 1.098 0.001 . 1 . . . . 2 ALA HB . 25699 1 17 . 1 1 2 2 ALA CA C 13 52.826 0.000 . 1 . . . . 2 ALA CA . 25699 1 18 . 1 1 2 2 ALA CB C 13 21.988 0.000 . 1 . . . . 2 ALA CB . 25699 1 19 . 1 1 3 3 GLU H H 1 8.592 0.006 . 1 . . . . 3 GLU H . 25699 1 20 . 1 1 3 3 GLU HA H 1 4.032 0.005 . 1 . . . . 3 GLU HA . 25699 1 21 . 1 1 3 3 GLU HB2 H 1 1.881 0.001 . 2 . . . . 3 GLU HB2 . 25699 1 22 . 1 1 3 3 GLU HB3 H 1 1.831 0.002 . 2 . . . . 3 GLU HB3 . 25699 1 23 . 1 1 3 3 GLU HG2 H 1 2.186 0.005 . 2 . . . . 3 GLU HG2 . 25699 1 24 . 1 1 3 3 GLU HG3 H 1 2.186 0.005 . 2 . . . . 3 GLU HG3 . 25699 1 25 . 1 1 3 3 GLU CB C 13 29.563 0.006 . 1 . . . . 3 GLU CB . 25699 1 26 . 1 1 3 3 GLU CG C 13 36.156 0.000 . 1 . . . . 3 GLU CG . 25699 1 27 . 1 1 4 4 LYS H H 1 8.205 0.000 . 1 . . . . 4 LYS H . 25699 1 28 . 1 1 4 4 LYS HA H 1 4.130 0.004 . 1 . . . . 4 LYS HA . 25699 1 29 . 1 1 4 4 LYS HB2 H 1 1.682 0.007 . 2 . . . . 4 LYS HB2 . 25699 1 30 . 1 1 4 4 LYS HB3 H 1 1.631 0.002 . 2 . . . . 4 LYS HB3 . 25699 1 31 . 1 1 4 4 LYS HG2 H 1 1.310 0.004 . 2 . . . . 4 LYS HG2 . 25699 1 32 . 1 1 4 4 LYS HG3 H 1 1.264 0.009 . 2 . . . . 4 LYS HG3 . 25699 1 33 . 1 1 4 4 LYS HD2 H 1 1.527 0.007 . 2 . . . . 4 LYS HD2 . 25699 1 34 . 1 1 4 4 LYS HD3 H 1 1.527 0.007 . 2 . . . . 4 LYS HD3 . 25699 1 35 . 1 1 4 4 LYS HE2 H 1 2.832 0.002 . 2 . . . . 4 LYS HE2 . 25699 1 36 . 1 1 4 4 LYS HE3 H 1 2.832 0.002 . 2 . . . . 4 LYS HE3 . 25699 1 37 . 1 1 4 4 LYS CA C 13 56.839 0.000 . 1 . . . . 4 LYS CA . 25699 1 38 . 1 1 4 4 LYS CB C 13 32.806 0.001 . 1 . . . . 4 LYS CB . 25699 1 39 . 1 1 4 4 LYS CG C 13 24.961 0.006 . 1 . . . . 4 LYS CG . 25699 1 40 . 1 1 4 4 LYS CD C 13 29.057 0.000 . 1 . . . . 4 LYS CD . 25699 1 41 . 1 1 4 4 LYS CE C 13 42.128 0.000 . 1 . . . . 4 LYS CE . 25699 1 42 . 1 1 5 5 VAL H H 1 7.807 0.004 . 1 . . . . 5 VAL H . 25699 1 43 . 1 1 5 5 VAL HA H 1 3.868 0.003 . 1 . . . . 5 VAL HA . 25699 1 44 . 1 1 5 5 VAL HB H 1 1.946 0.007 . 1 . . . . 5 VAL HB . 25699 1 45 . 1 1 5 5 VAL HG11 H 1 0.785 0.006 . 2 . . . . 5 VAL HG1 . 25699 1 46 . 1 1 5 5 VAL HG12 H 1 0.785 0.006 . 2 . . . . 5 VAL HG1 . 25699 1 47 . 1 1 5 5 VAL HG13 H 1 0.785 0.006 . 2 . . . . 5 VAL HG1 . 25699 1 48 . 1 1 5 5 VAL HG21 H 1 0.785 0.006 . 2 . . . . 5 VAL HG2 . 25699 1 49 . 1 1 5 5 VAL HG22 H 1 0.785 0.006 . 2 . . . . 5 VAL HG2 . 25699 1 50 . 1 1 5 5 VAL HG23 H 1 0.785 0.006 . 2 . . . . 5 VAL HG2 . 25699 1 51 . 1 1 5 5 VAL CA C 13 62.947 0.000 . 1 . . . . 5 VAL CA . 25699 1 52 . 1 1 5 5 VAL CB C 13 32.536 0.000 . 1 . . . . 5 VAL CB . 25699 1 53 . 1 1 6 6 ALA H H 1 8.101 0.000 . 1 . . . . 6 ALA H . 25699 1 54 . 1 1 6 6 ALA HA H 1 4.078 0.004 . 1 . . . . 6 ALA HA . 25699 1 55 . 1 1 6 6 ALA HB1 H 1 1.241 0.011 . 1 . . . . 6 ALA HB . 25699 1 56 . 1 1 6 6 ALA HB2 H 1 1.241 0.011 . 1 . . . . 6 ALA HB . 25699 1 57 . 1 1 6 6 ALA HB3 H 1 1.241 0.011 . 1 . . . . 6 ALA HB . 25699 1 58 . 1 1 6 6 ALA CA C 13 53.076 0.000 . 1 . . . . 6 ALA CA . 25699 1 59 . 1 1 6 6 ALA CB C 13 19.007 0.000 . 1 . . . . 6 ALA CB . 25699 1 60 . 1 1 7 7 GLN H H 1 8.065 0.000 . 1 . . . . 7 GLN H . 25699 1 61 . 1 1 7 7 GLN HA H 1 4.072 0.000 . 1 . . . . 7 GLN HA . 25699 1 62 . 1 1 7 7 GLN HB2 H 1 1.935 0.004 . 2 . . . . 7 GLN HB2 . 25699 1 63 . 1 1 7 7 GLN HB3 H 1 1.855 0.006 . 2 . . . . 7 GLN HB3 . 25699 1 64 . 1 1 7 7 GLN HG2 H 1 2.216 0.006 . 2 . . . . 7 GLN HG2 . 25699 1 65 . 1 1 7 7 GLN HG3 H 1 2.216 0.006 . 2 . . . . 7 GLN HG3 . 25699 1 66 . 1 1 7 7 GLN HE21 H 1 6.745 0.002 . 2 . . . . 7 GLN HE21 . 25699 1 67 . 1 1 7 7 GLN HE22 H 1 7.412 0.000 . 2 . . . . 7 GLN HE22 . 25699 1 68 . 1 1 7 7 GLN CB C 13 29.413 0.027 . 1 . . . . 7 GLN CB . 25699 1 69 . 1 1 7 7 GLN CG C 13 33.896 0.000 . 1 . . . . 7 GLN CG . 25699 1 70 . 1 1 8 8 GLU H H 1 8.182 0.001 . 1 . . . . 8 GLU H . 25699 1 71 . 1 1 8 8 GLU HA H 1 4.080 0.000 . 1 . . . . 8 GLU HA . 25699 1 72 . 1 1 8 8 GLU HB2 H 1 1.751 0.002 . 2 . . . . 8 GLU HB2 . 25699 1 73 . 1 1 8 8 GLU HB3 H 1 1.751 0.002 . 2 . . . . 8 GLU HB3 . 25699 1 74 . 1 1 8 8 GLU HG2 H 1 2.087 0.003 . 2 . . . . 8 GLU HG2 . 25699 1 75 . 1 1 8 8 GLU HG3 H 1 2.087 0.003 . 2 . . . . 8 GLU HG3 . 25699 1 76 . 1 1 8 8 GLU CA C 13 56.439 0.000 . 1 . . . . 8 GLU CA . 25699 1 77 . 1 1 8 8 GLU CB C 13 29.553 0.000 . 1 . . . . 8 GLU CB . 25699 1 78 . 1 1 9 9 LYS H H 1 8.048 0.003 . 1 . . . . 9 LYS H . 25699 1 79 . 1 1 9 9 LYS HA H 1 4.007 0.003 . 1 . . . . 9 LYS HA . 25699 1 80 . 1 1 9 9 LYS HB2 H 1 1.574 0.004 . 2 . . . . 9 LYS HB2 . 25699 1 81 . 1 1 9 9 LYS HB3 H 1 1.574 0.004 . 2 . . . . 9 LYS HB3 . 25699 1 82 . 1 1 9 9 LYS HG2 H 1 1.159 0.001 . 2 . . . . 9 LYS HG2 . 25699 1 83 . 1 1 9 9 LYS HG3 H 1 1.042 0.006 . 2 . . . . 9 LYS HG3 . 25699 1 84 . 1 1 9 9 LYS HD2 H 1 1.322 0.002 . 2 . . . . 9 LYS HD2 . 25699 1 85 . 1 1 9 9 LYS HD3 H 1 1.275 0.003 . 2 . . . . 9 LYS HD3 . 25699 1 86 . 1 1 9 9 LYS HE2 H 1 2.678 0.002 . 2 . . . . 9 LYS HE2 . 25699 1 87 . 1 1 9 9 LYS HE3 H 1 2.678 0.002 . 2 . . . . 9 LYS HE3 . 25699 1 88 . 1 1 9 9 LYS CA C 13 57.773 0.000 . 1 . . . . 9 LYS CA . 25699 1 89 . 1 1 9 9 LYS CB C 13 32.979 0.000 . 1 . . . . 9 LYS CB . 25699 1 90 . 1 1 9 9 LYS CG C 13 24.968 0.009 . 1 . . . . 9 LYS CG . 25699 1 91 . 1 1 9 9 LYS CD C 13 29.014 0.008 . 1 . . . . 9 LYS CD . 25699 1 92 . 1 1 9 9 LYS CE C 13 42.074 0.000 . 1 . . . . 9 LYS CE . 25699 1 93 . 1 1 10 10 GLY H H 1 8.305 0.001 . 1 . . . . 10 GLY H . 25699 1 94 . 1 1 10 10 GLY HA2 H 1 4.012 0.003 . 2 . . . . 10 GLY HA2 . 25699 1 95 . 1 1 10 10 GLY HA3 H 1 4.012 0.003 . 2 . . . . 10 GLY HA3 . 25699 1 96 . 1 1 10 10 GLY CA C 13 45.562 0.000 . 1 . . . . 10 GLY CA . 25699 1 97 . 1 1 11 11 PHE H H 1 8.761 0.007 . 1 . . . . 11 PHE H . 25699 1 98 . 1 1 11 11 PHE HA H 1 4.084 0.003 . 1 . . . . 11 PHE HA . 25699 1 99 . 1 1 11 11 PHE HB2 H 1 3.226 0.003 . 2 . . . . 11 PHE HB2 . 25699 1 100 . 1 1 11 11 PHE HB3 H 1 2.945 0.004 . 2 . . . . 11 PHE HB3 . 25699 1 101 . 1 1 11 11 PHE HD1 H 1 7.131 0.001 . 3 . . . . 11 PHE HD1 . 25699 1 102 . 1 1 11 11 PHE HD2 H 1 7.131 0.001 . 3 . . . . 11 PHE HD2 . 25699 1 103 . 1 1 11 11 PHE HE1 H 1 7.059 0.006 . 3 . . . . 11 PHE HE1 . 25699 1 104 . 1 1 11 11 PHE HE2 H 1 7.059 0.006 . 3 . . . . 11 PHE HE2 . 25699 1 105 . 1 1 11 11 PHE CB C 13 39.831 0.020 . 1 . . . . 11 PHE CB . 25699 1 106 . 1 1 11 11 PHE CE1 C 13 129.197 0.000 . 3 . . . . 11 PHE CE1 . 25699 1 107 . 1 1 11 11 PHE CE2 C 13 129.502 0.000 . 3 . . . . 11 PHE CE2 . 25699 1 108 . 1 1 12 12 LEU H H 1 8.728 0.001 . 1 . . . . 12 LEU H . 25699 1 109 . 1 1 12 12 LEU HA H 1 3.776 0.002 . 1 . . . . 12 LEU HA . 25699 1 110 . 1 1 12 12 LEU HB2 H 1 1.621 0.000 . 2 . . . . 12 LEU HB2 . 25699 1 111 . 1 1 12 12 LEU HB3 H 1 1.434 0.001 . 2 . . . . 12 LEU HB3 . 25699 1 112 . 1 1 12 12 LEU HG H 1 1.625 0.002 . 1 . . . . 12 LEU HG . 25699 1 113 . 1 1 12 12 LEU HD11 H 1 0.816 0.000 . 2 . . . . 12 LEU HD1 . 25699 1 114 . 1 1 12 12 LEU HD12 H 1 0.816 0.000 . 2 . . . . 12 LEU HD1 . 25699 1 115 . 1 1 12 12 LEU HD13 H 1 0.816 0.000 . 2 . . . . 12 LEU HD1 . 25699 1 116 . 1 1 12 12 LEU HD21 H 1 0.771 0.006 . 2 . . . . 12 LEU HD2 . 25699 1 117 . 1 1 12 12 LEU HD22 H 1 0.771 0.006 . 2 . . . . 12 LEU HD2 . 25699 1 118 . 1 1 12 12 LEU HD23 H 1 0.771 0.006 . 2 . . . . 12 LEU HD2 . 25699 1 119 . 1 1 12 12 LEU CA C 13 58.112 0.000 . 1 . . . . 12 LEU CA . 25699 1 120 . 1 1 12 12 LEU CB C 13 41.197 0.013 . 1 . . . . 12 LEU CB . 25699 1 121 . 1 1 12 12 LEU CG C 13 27.176 0.000 . 1 . . . . 12 LEU CG . 25699 1 122 . 1 1 13 13 TYR H H 1 8.199 0.001 . 1 . . . . 13 TYR H . 25699 1 123 . 1 1 13 13 TYR HA H 1 4.042 0.002 . 1 . . . . 13 TYR HA . 25699 1 124 . 1 1 13 13 TYR HB2 H 1 2.952 0.003 . 2 . . . . 13 TYR HB2 . 25699 1 125 . 1 1 13 13 TYR HB3 H 1 2.952 0.003 . 2 . . . . 13 TYR HB3 . 25699 1 126 . 1 1 13 13 TYR HD1 H 1 6.905 0.004 . 3 . . . . 13 TYR HD1 . 25699 1 127 . 1 1 13 13 TYR HD2 H 1 6.905 0.004 . 3 . . . . 13 TYR HD2 . 25699 1 128 . 1 1 13 13 TYR HE1 H 1 6.684 0.002 . 3 . . . . 13 TYR HE1 . 25699 1 129 . 1 1 13 13 TYR HE2 H 1 6.684 0.002 . 3 . . . . 13 TYR HE2 . 25699 1 130 . 1 1 13 13 TYR CA C 13 61.091 0.000 . 1 . . . . 13 TYR CA . 25699 1 131 . 1 1 13 13 TYR CB C 13 37.856 0.000 . 1 . . . . 13 TYR CB . 25699 1 132 . 1 1 13 13 TYR CD1 C 13 133.109 0.000 . 3 . . . . 13 TYR CD1 . 25699 1 133 . 1 1 13 13 TYR CE1 C 13 118.259 0.000 . 3 . . . . 13 TYR CE1 . 25699 1 134 . 1 1 14 14 ARG H H 1 8.047 0.000 . 1 . . . . 14 ARG H . 25699 1 135 . 1 1 14 14 ARG HA H 1 3.774 0.006 . 1 . . . . 14 ARG HA . 25699 1 136 . 1 1 14 14 ARG HB2 H 1 1.789 0.006 . 2 . . . . 14 ARG HB2 . 25699 1 137 . 1 1 14 14 ARG HB3 H 1 1.737 0.007 . 2 . . . . 14 ARG HB3 . 25699 1 138 . 1 1 14 14 ARG HG2 H 1 1.490 0.002 . 2 . . . . 14 ARG HG2 . 25699 1 139 . 1 1 14 14 ARG HG3 H 1 1.490 0.002 . 2 . . . . 14 ARG HG3 . 25699 1 140 . 1 1 14 14 ARG HD2 H 1 3.132 0.005 . 2 . . . . 14 ARG HD2 . 25699 1 141 . 1 1 14 14 ARG HD3 H 1 3.071 0.004 . 2 . . . . 14 ARG HD3 . 25699 1 142 . 1 1 14 14 ARG HE H 1 7.367 0.002 . 1 . . . . 14 ARG HE . 25699 1 143 . 1 1 14 14 ARG CA C 13 59.719 0.000 . 1 . . . . 14 ARG CA . 25699 1 144 . 1 1 14 14 ARG CD C 13 43.793 0.002 . 1 . . . . 14 ARG CD . 25699 1 145 . 1 1 15 15 LEU H H 1 8.048 0.000 . 1 . . . . 15 LEU H . 25699 1 146 . 1 1 15 15 LEU HA H 1 3.867 0.001 . 1 . . . . 15 LEU HA . 25699 1 147 . 1 1 15 15 LEU HB2 H 1 1.455 0.000 . 2 . . . . 15 LEU HB2 . 25699 1 148 . 1 1 15 15 LEU HB3 H 1 1.455 0.000 . 2 . . . . 15 LEU HB3 . 25699 1 149 . 1 1 15 15 LEU HG H 1 1.455 0.000 . 1 . . . . 15 LEU HG . 25699 1 150 . 1 1 15 15 LEU HD11 H 1 0.698 0.001 . 2 . . . . 15 LEU HD1 . 25699 1 151 . 1 1 15 15 LEU HD12 H 1 0.698 0.001 . 2 . . . . 15 LEU HD1 . 25699 1 152 . 1 1 15 15 LEU HD13 H 1 0.698 0.001 . 2 . . . . 15 LEU HD1 . 25699 1 153 . 1 1 15 15 LEU HD21 H 1 0.698 0.001 . 2 . . . . 15 LEU HD2 . 25699 1 154 . 1 1 15 15 LEU HD22 H 1 0.698 0.001 . 2 . . . . 15 LEU HD2 . 25699 1 155 . 1 1 15 15 LEU HD23 H 1 0.698 0.001 . 2 . . . . 15 LEU HD2 . 25699 1 156 . 1 1 15 15 LEU CA C 13 58.118 0.000 . 1 . . . . 15 LEU CA . 25699 1 157 . 1 1 15 15 LEU CB C 13 42.299 0.000 . 1 . . . . 15 LEU CB . 25699 1 158 . 1 1 15 15 LEU CG C 13 26.939 0.000 . 1 . . . . 15 LEU CG . 25699 1 159 . 1 1 16 16 THR H H 1 7.825 0.000 . 1 . . . . 16 THR H . 25699 1 160 . 1 1 16 16 THR HA H 1 4.079 0.005 . 1 . . . . 16 THR HA . 25699 1 161 . 1 1 16 16 THR HB H 1 3.768 0.003 . 1 . . . . 16 THR HB . 25699 1 162 . 1 1 16 16 THR HG21 H 1 1.099 0.000 . 0 . . . . 16 THR HG2 . 25699 1 163 . 1 1 16 16 THR HG22 H 1 1.099 0.000 . 0 . . . . 16 THR HG2 . 25699 1 164 . 1 1 16 16 THR HG23 H 1 1.099 0.000 . 0 . . . . 16 THR HG2 . 25699 1 165 . 1 1 16 16 THR CA C 13 61.604 0.000 . 1 . . . . 16 THR CA . 25699 1 166 . 1 1 16 16 THR CB C 13 66.014 0.000 . 1 . . . . 16 THR CB . 25699 1 167 . 1 1 17 17 SER H H 1 7.824 0.000 . 1 . . . . 17 SER H . 25699 1 168 . 1 1 17 17 SER HA H 1 3.925 0.002 . 1 . . . . 17 SER HA . 25699 1 169 . 1 1 17 17 SER HB2 H 1 3.655 0.002 . 2 . . . . 17 SER HB2 . 25699 1 170 . 1 1 17 17 SER HB3 H 1 3.577 0.002 . 2 . . . . 17 SER HB3 . 25699 1 171 . 1 1 17 17 SER CA C 13 61.613 0.000 . 1 . . . . 17 SER CA . 25699 1 172 . 1 1 17 17 SER CB C 13 62.836 0.001 . 1 . . . . 17 SER CB . 25699 1 173 . 1 1 18 18 ARG H H 1 7.580 0.002 . 1 . . . . 18 ARG H . 25699 1 174 . 1 1 18 18 ARG HA H 1 3.997 0.004 . 1 . . . . 18 ARG HA . 25699 1 175 . 1 1 18 18 ARG HB2 H 1 1.722 0.001 . 2 . . . . 18 ARG HB2 . 25699 1 176 . 1 1 18 18 ARG HB3 H 1 1.602 0.004 . 2 . . . . 18 ARG HB3 . 25699 1 177 . 1 1 18 18 ARG HG2 H 1 1.421 0.007 . 2 . . . . 18 ARG HG2 . 25699 1 178 . 1 1 18 18 ARG HG3 H 1 1.303 0.001 . 2 . . . . 18 ARG HG3 . 25699 1 179 . 1 1 18 18 ARG HD2 H 1 2.964 0.003 . 2 . . . . 18 ARG HD2 . 25699 1 180 . 1 1 18 18 ARG HD3 H 1 2.964 0.003 . 2 . . . . 18 ARG HD3 . 25699 1 181 . 1 1 18 18 ARG HE H 1 7.319 0.002 . 1 . . . . 18 ARG HE . 25699 1 182 . 1 1 18 18 ARG CA C 13 58.150 0.000 . 1 . . . . 18 ARG CA . 25699 1 183 . 1 1 18 18 ARG CB C 13 30.066 0.000 . 1 . . . . 18 ARG CB . 25699 1 184 . 1 1 18 18 ARG CG C 13 27.228 0.000 . 1 . . . . 18 ARG CG . 25699 1 185 . 1 1 19 19 TYR H H 1 7.816 0.002 . 1 . . . . 19 TYR H . 25699 1 186 . 1 1 19 19 TYR HA H 1 4.258 0.002 . 1 . . . . 19 TYR HA . 25699 1 187 . 1 1 19 19 TYR HB2 H 1 3.111 0.002 . 2 . . . . 19 TYR HB2 . 25699 1 188 . 1 1 19 19 TYR HB3 H 1 2.715 0.001 . 2 . . . . 19 TYR HB3 . 25699 1 189 . 1 1 19 19 TYR HD1 H 1 6.830 0.003 . 3 . . . . 19 TYR HD1 . 25699 1 190 . 1 1 19 19 TYR HD2 H 1 6.830 0.003 . 3 . . . . 19 TYR HD2 . 25699 1 191 . 1 1 19 19 TYR HE1 H 1 6.614 0.001 . 3 . . . . 19 TYR HE1 . 25699 1 192 . 1 1 19 19 TYR HE2 H 1 6.614 0.001 . 3 . . . . 19 TYR HE2 . 25699 1 193 . 1 1 19 19 TYR CA C 13 60.497 0.000 . 1 . . . . 19 TYR CA . 25699 1 194 . 1 1 19 19 TYR CD1 C 13 132.772 0.000 . 3 . . . . 19 TYR CD1 . 25699 1 195 . 1 1 19 19 TYR CE1 C 13 118.081 0.000 . 3 . . . . 19 TYR CE1 . 25699 1 196 . 1 1 20 20 ARG H H 1 7.864 0.002 . 1 . . . . 20 ARG H . 25699 1 197 . 1 1 20 20 ARG HA H 1 3.718 0.002 . 1 . . . . 20 ARG HA . 25699 1 198 . 1 1 20 20 ARG HB2 H 1 1.719 0.003 . 2 . . . . 20 ARG HB2 . 25699 1 199 . 1 1 20 20 ARG HB3 H 1 1.659 0.003 . 2 . . . . 20 ARG HB3 . 25699 1 200 . 1 1 20 20 ARG HG2 H 1 1.477 0.005 . 2 . . . . 20 ARG HG2 . 25699 1 201 . 1 1 20 20 ARG HG3 H 1 1.477 0.005 . 2 . . . . 20 ARG HG3 . 25699 1 202 . 1 1 20 20 ARG HD2 H 1 2.973 0.005 . 2 . . . . 20 ARG HD2 . 25699 1 203 . 1 1 20 20 ARG HD3 H 1 2.973 0.005 . 2 . . . . 20 ARG HD3 . 25699 1 204 . 1 1 20 20 ARG HE H 1 7.339 0.000 . 1 . . . . 20 ARG HE . 25699 1 205 . 1 1 20 20 ARG CA C 13 58.939 0.000 . 1 . . . . 20 ARG CA . 25699 1 206 . 1 1 20 20 ARG CB C 13 30.009 0.039 . 1 . . . . 20 ARG CB . 25699 1 207 . 1 1 20 20 ARG CG C 13 27.252 0.000 . 1 . . . . 20 ARG CG . 25699 1 208 . 1 1 20 20 ARG CD C 13 43.361 0.000 . 1 . . . . 20 ARG CD . 25699 1 209 . 1 1 21 21 HIS H H 1 7.900 0.003 . 1 . . . . 21 HIS H . 25699 1 210 . 1 1 21 21 HIS HA H 1 4.346 0.002 . 1 . . . . 21 HIS HA . 25699 1 211 . 1 1 21 21 HIS HB2 H 1 3.085 0.003 . 2 . . . . 21 HIS HB2 . 25699 1 212 . 1 1 21 21 HIS HB3 H 1 3.005 0.005 . 2 . . . . 21 HIS HB3 . 25699 1 213 . 1 1 21 21 HIS HD2 H 1 6.774 0.001 . 1 . . . . 21 HIS HD2 . 25699 1 214 . 1 1 21 21 HIS HE1 H 1 6.917 0.000 . 1 . . . . 21 HIS HE1 . 25699 1 215 . 1 1 21 21 HIS CA C 13 57.378 0.000 . 1 . . . . 21 HIS CA . 25699 1 216 . 1 1 21 21 HIS CB C 13 28.660 0.014 . 1 . . . . 21 HIS CB . 25699 1 217 . 1 1 21 21 HIS CD2 C 13 119.926 0.000 . 1 . . . . 21 HIS CD2 . 25699 1 218 . 1 1 22 22 TYR H H 1 7.680 0.004 . 1 . . . . 22 TYR H . 25699 1 219 . 1 1 22 22 TYR HA H 1 4.191 0.002 . 1 . . . . 22 TYR HA . 25699 1 220 . 1 1 22 22 TYR HB2 H 1 3.039 0.003 . 2 . . . . 22 TYR HB2 . 25699 1 221 . 1 1 22 22 TYR HB3 H 1 2.881 0.006 . 2 . . . . 22 TYR HB3 . 25699 1 222 . 1 1 22 22 TYR HD1 H 1 6.924 0.002 . 3 . . . . 22 TYR HD1 . 25699 1 223 . 1 1 22 22 TYR HD2 H 1 6.924 0.002 . 3 . . . . 22 TYR HD2 . 25699 1 224 . 1 1 22 22 TYR HE1 H 1 6.687 0.004 . 3 . . . . 22 TYR HE1 . 25699 1 225 . 1 1 22 22 TYR HE2 H 1 6.687 0.004 . 3 . . . . 22 TYR HE2 . 25699 1 226 . 1 1 22 22 TYR CA C 13 59.853 0.000 . 1 . . . . 22 TYR CA . 25699 1 227 . 1 1 22 22 TYR CD1 C 13 132.833 0.000 . 3 . . . . 22 TYR CD1 . 25699 1 228 . 1 1 22 22 TYR CE1 C 13 118.259 0.000 . 3 . . . . 22 TYR CE1 . 25699 1 229 . 1 1 23 23 ALA H H 1 8.030 0.002 . 1 . . . . 23 ALA H . 25699 1 230 . 1 1 23 23 ALA HA H 1 3.880 0.005 . 1 . . . . 23 ALA HA . 25699 1 231 . 1 1 23 23 ALA HB1 H 1 1.061 0.003 . 1 . . . . 23 ALA HB . 25699 1 232 . 1 1 23 23 ALA HB2 H 1 1.061 0.003 . 1 . . . . 23 ALA HB . 25699 1 233 . 1 1 23 23 ALA HB3 H 1 1.061 0.003 . 1 . . . . 23 ALA HB . 25699 1 234 . 1 1 23 23 ALA CA C 13 53.293 0.000 . 1 . . . . 23 ALA CA . 25699 1 235 . 1 1 23 23 ALA CB C 13 18.596 0.000 . 1 . . . . 23 ALA CB . 25699 1 236 . 1 1 24 24 ALA H H 1 7.390 0.002 . 1 . . . . 24 ALA H . 25699 1 237 . 1 1 24 24 ALA HA H 1 4.025 0.001 . 1 . . . . 24 ALA HA . 25699 1 238 . 1 1 24 24 ALA HB1 H 1 1.113 0.003 . 1 . . . . 24 ALA HB . 25699 1 239 . 1 1 24 24 ALA HB2 H 1 1.113 0.003 . 1 . . . . 24 ALA HB . 25699 1 240 . 1 1 24 24 ALA HB3 H 1 1.113 0.003 . 1 . . . . 24 ALA HB . 25699 1 241 . 1 1 24 24 ALA CA C 13 52.985 0.000 . 1 . . . . 24 ALA CA . 25699 1 242 . 1 1 24 24 ALA CB C 13 18.873 0.000 . 1 . . . . 24 ALA CB . 25699 1 243 . 1 1 25 25 PHE H H 1 7.694 0.002 . 1 . . . . 25 PHE H . 25699 1 244 . 1 1 25 25 PHE HA H 1 4.368 0.002 . 1 . . . . 25 PHE HA . 25699 1 245 . 1 1 25 25 PHE HB2 H 1 3.059 0.004 . 2 . . . . 25 PHE HB2 . 25699 1 246 . 1 1 25 25 PHE HB3 H 1 2.894 0.002 . 2 . . . . 25 PHE HB3 . 25699 1 247 . 1 1 25 25 PHE HD1 H 1 7.120 0.006 . 3 . . . . 25 PHE HD1 . 25699 1 248 . 1 1 25 25 PHE HD2 H 1 7.120 0.006 . 3 . . . . 25 PHE HD2 . 25699 1 249 . 1 1 25 25 PHE HE1 H 1 7.120 0.006 . 3 . . . . 25 PHE HE1 . 25699 1 250 . 1 1 25 25 PHE HE2 H 1 7.120 0.006 . 3 . . . . 25 PHE HE2 . 25699 1 251 . 1 1 25 25 PHE HZ H 1 7.120 0.006 . 1 . . . . 25 PHE HZ . 25699 1 252 . 1 1 25 25 PHE CA C 13 58.247 0.000 . 1 . . . . 25 PHE CA . 25699 1 253 . 1 1 25 25 PHE CB C 13 39.360 0.002 . 1 . . . . 25 PHE CB . 25699 1 254 . 1 1 26 26 GLU H H 1 8.068 0.000 . 1 . . . . 26 GLU H . 25699 1 255 . 1 1 26 26 GLU HA H 1 4.066 0.001 . 1 . . . . 26 GLU HA . 25699 1 256 . 1 1 26 26 GLU HB2 H 1 1.907 0.003 . 2 . . . . 26 GLU HB2 . 25699 1 257 . 1 1 26 26 GLU HB3 H 1 1.812 0.003 . 2 . . . . 26 GLU HB3 . 25699 1 258 . 1 1 26 26 GLU HG2 H 1 2.099 0.004 . 2 . . . . 26 GLU HG2 . 25699 1 259 . 1 1 26 26 GLU HG3 H 1 2.099 0.004 . 2 . . . . 26 GLU HG3 . 25699 1 260 . 1 1 26 26 GLU CA C 13 57.011 0.000 . 1 . . . . 26 GLU CA . 25699 1 261 . 1 1 26 26 GLU CB C 13 30.081 0.007 . 1 . . . . 26 GLU CB . 25699 1 262 . 1 1 26 26 GLU CG C 13 35.686 0.000 . 1 . . . . 26 GLU CG . 25699 1 263 . 1 1 27 27 ARG H H 1 7.976 0.001 . 1 . . . . 27 ARG H . 25699 1 264 . 1 1 27 27 ARG HA H 1 4.095 0.000 . 1 . . . . 27 ARG HA . 25699 1 265 . 1 1 27 27 ARG HB2 H 1 1.724 0.001 . 2 . . . . 27 ARG HB2 . 25699 1 266 . 1 1 27 27 ARG HB3 H 1 1.595 0.000 . 2 . . . . 27 ARG HB3 . 25699 1 267 . 1 1 27 27 ARG HG2 H 1 1.481 0.002 . 2 . . . . 27 ARG HG2 . 25699 1 268 . 1 1 27 27 ARG HG3 H 1 1.217 0.000 . 2 . . . . 27 ARG HG3 . 25699 1 269 . 1 1 27 27 ARG HD2 H 1 3.031 0.004 . 2 . . . . 27 ARG HD2 . 25699 1 270 . 1 1 27 27 ARG HD3 H 1 3.031 0.004 . 2 . . . . 27 ARG HD3 . 25699 1 271 . 1 1 27 27 ARG HE H 1 7.233 0.001 . 1 . . . . 27 ARG HE . 25699 1 272 . 1 1 27 27 ARG CA C 13 56.260 0.000 . 1 . . . . 27 ARG CA . 25699 1 273 . 1 1 27 27 ARG CB C 13 30.799 0.010 . 1 . . . . 27 ARG CB . 25699 1 274 . 1 1 27 27 ARG CG C 13 27.252 0.000 . 1 . . . . 27 ARG CG . 25699 1 275 . 1 1 27 27 ARG CD C 13 43.442 0.000 . 1 . . . . 27 ARG CD . 25699 1 276 . 1 1 28 28 ALA H H 1 8.012 0.001 . 1 . . . . 28 ALA H . 25699 1 277 . 1 1 28 28 ALA HA H 1 4.171 0.004 . 1 . . . . 28 ALA HA . 25699 1 278 . 1 1 28 28 ALA HB1 H 1 1.215 0.005 . 1 . . . . 28 ALA HB . 25699 1 279 . 1 1 28 28 ALA HB2 H 1 1.215 0.005 . 1 . . . . 28 ALA HB . 25699 1 280 . 1 1 28 28 ALA HB3 H 1 1.215 0.005 . 1 . . . . 28 ALA HB . 25699 1 281 . 1 1 28 28 ALA CA C 13 52.581 0.000 . 1 . . . . 28 ALA CA . 25699 1 282 . 1 1 28 28 ALA CB C 13 19.382 0.000 . 1 . . . . 28 ALA CB . 25699 1 283 . 1 1 29 29 THR H H 1 7.723 0.002 . 1 . . . . 29 THR H . 25699 1 284 . 1 1 29 29 THR HA H 1 4.112 0.003 . 1 . . . . 29 THR HA . 25699 1 285 . 1 1 29 29 THR HB H 1 3.995 0.004 . 1 . . . . 29 THR HB . 25699 1 286 . 1 1 29 29 THR HG21 H 1 0.949 0.001 . 0 . . . . 29 THR HG2 . 25699 1 287 . 1 1 29 29 THR HG22 H 1 0.949 0.001 . 0 . . . . 29 THR HG2 . 25699 1 288 . 1 1 29 29 THR HG23 H 1 0.949 0.001 . 0 . . . . 29 THR HG2 . 25699 1 289 . 1 1 29 29 THR CA C 13 61.661 0.000 . 1 . . . . 29 THR CA . 25699 1 290 . 1 1 29 29 THR CB C 13 70.032 0.000 . 1 . . . . 29 THR CB . 25699 1 291 . 1 1 29 29 THR CG2 C 13 21.441 0.000 . 1 . . . . 29 THR CG2 . 25699 1 292 . 1 1 30 30 PHE H H 1 7.600 0.003 . 1 . . . . 30 PHE H . 25699 1 293 . 1 1 30 30 PHE HA H 1 4.280 0.001 . 1 . . . . 30 PHE HA . 25699 1 294 . 1 1 30 30 PHE HB2 H 1 3.013 0.004 . 2 . . . . 30 PHE HB2 . 25699 1 295 . 1 1 30 30 PHE HB3 H 1 2.822 0.002 . 2 . . . . 30 PHE HB3 . 25699 1 296 . 1 1 30 30 PHE HD1 H 1 7.108 0.004 . 3 . . . . 30 PHE HD1 . 25699 1 297 . 1 1 30 30 PHE HD2 H 1 7.108 0.004 . 3 . . . . 30 PHE HD2 . 25699 1 298 . 1 1 30 30 PHE HE1 H 1 7.127 0.001 . 3 . . . . 30 PHE HE1 . 25699 1 299 . 1 1 30 30 PHE HE2 H 1 7.127 0.001 . 3 . . . . 30 PHE HE2 . 25699 1 300 . 1 1 30 30 PHE CA C 13 59.147 0.000 . 1 . . . . 30 PHE CA . 25699 1 301 . 1 1 30 30 PHE CB C 13 40.334 0.000 . 1 . . . . 30 PHE CB . 25699 1 302 . 1 1 30 30 PHE CE1 C 13 131.957 0.000 . 3 . . . . 30 PHE CE1 . 25699 1 303 . 1 1 30 30 PHE CE2 C 13 132.065 0.000 . 3 . . . . 30 PHE CE2 . 25699 1 stop_ save_