data_7168 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7168 _Entry.Title ; Membrane interactions of dynorphins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-15 _Entry.Accession_date 2006-06-15 _Entry.Last_release_date 2007-01-09 _Entry.Original_release_date 2007-01-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Jesper Lind . . . 7168 2 Astrid Graslund . . . 7168 3 Lena Maler . . . 7168 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . SU . 7168 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 7168 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 225 7168 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 . . 2007-01-09 2006-06-15 original author . 7168 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7169 'Dynorphin B in Bicelles' 7168 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7168 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17176116 _Citation.Full_citation . _Citation.Title 'Membrane Interactions of Dynorphins(,).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 51 _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 15931 _Citation.Page_last 15940 _Citation.Year 2006 _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 Jesper Lind . . . 7168 1 2 A. Graslund . . . 7168 1 3 L. Maler . . . 7168 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7168 _Assembly.ID 1 _Assembly.Name 'Dynorphin A in Bicelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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_ _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 'Dynorphin A in Bicelles' 1 $Dynorphin_A . . yes native no no . . . 7168 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dynorphin_A _Entity.Sf_category entity _Entity.Sf_framecode Dynorphin_A _Entity.Entry_ID 7168 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DynA _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 YGGFLRRIRPKLKWDNQ _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 DBJ BAE21743 . "unnamed protein product [Mus musculus]" . . . . . 100.00 248 100.00 100.00 5.01e-03 . . . . 7168 1 2 no DBJ BAF82307 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 3 no DBJ BAG58429 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 109 100.00 100.00 4.63e-03 . . . . 7168 1 4 no DBJ BAH14447 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 109 100.00 100.00 4.63e-03 . . . . 7168 1 5 no DBJ BAI47585 . "prodynorphin [Capra hircus]" . . . . . 100.00 200 100.00 100.00 1.14e-02 . . . . 7168 1 6 no EMBL CAA24650 . "unnamed protein product [Sus scrofa]" . . . . . 100.00 256 100.00 100.00 3.33e-03 . . . . 7168 1 7 no GB AAA41117 . "prodynorphin precursor [Rattus norvegicus]" . . . . . 100.00 248 100.00 100.00 4.86e-03 . . . . 7168 1 8 no GB AAA41118 . "prodynorphin [Rattus norvegicus]" . . . . . 100.00 204 100.00 100.00 1.02e-02 . . . . 7168 1 9 no GB AAA58456 . "preproenkephalin [Homo sapiens]" . . . . . 100.00 211 100.00 100.00 1.01e-02 . . . . 7168 1 10 no GB AAB29180 . "prodynorphin, PD [mice, brain, Peptide Partial, 63 aa]" . . . . . 100.00 63 100.00 100.00 7.30e-03 . . . . 7168 1 11 no GB AAB67606 . "preprodynorphin [Mus musculus]" . . . . . 100.00 248 100.00 100.00 5.37e-03 . . . . 7168 1 12 no PIR PC4356 . "dynorphin precursor - mouse (fragment)" . . . . . 100.00 63 100.00 100.00 7.30e-03 . . . . 7168 1 13 no PRF 0712247A . dynorphin . . . . . 100.00 17 100.00 100.00 1.13e-02 . . . . 7168 1 14 no PRF 0808301A . "endorphin dynorphin precursor,beta neo" . . . . . 100.00 256 100.00 100.00 3.33e-03 . . . . 7168 1 15 no PRF 0811243A . "dynorphin 24" . . . . . 100.00 24 100.00 100.00 1.30e-02 . . . . 7168 1 16 no PRF 1001200A . "enkephalin B,prepro" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 17 no REF NP_001004040 . "proenkephalin-B preproprotein [Sus scrofa]" . . . . . 100.00 256 100.00 100.00 3.33e-03 . . . . 7168 1 18 no REF NP_001166468 . "proenkephalin-B preproprotein [Cavia porcellus]" . . . . . 100.00 245 100.00 100.00 1.17e-02 . . . . 7168 1 19 no REF NP_001177821 . "proenkephalin-B preproprotein [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 20 no REF NP_001177827 . "proenkephalin-B preproprotein [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 21 no REF NP_001177828 . "proenkephalin-B preproprotein [Homo sapiens]" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 22 no SP O35417 . "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" . . . . . 100.00 248 100.00 100.00 5.59e-03 . . . . 7168 1 23 no SP P01213 . "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" . . . . . 100.00 254 100.00 100.00 4.63e-03 . . . . 7168 1 24 no SP P01214 . "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" . . . . . 100.00 256 100.00 100.00 3.33e-03 . . . . 7168 1 25 no SP P06300 . "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" . . . . . 100.00 248 100.00 100.00 4.86e-03 . . . . 7168 1 26 no SP Q60478 . "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" . . . . . 100.00 245 100.00 100.00 1.17e-02 . . . . 7168 1 27 no TPG DAA23112 . "TPA: proenkephalin-B preproprotein [Bos taurus]" . . . . . 100.00 258 100.00 100.00 4.02e-03 . . . . 7168 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 . 7168 1 2 2 GLY . 7168 1 3 3 GLY . 7168 1 4 4 PHE . 7168 1 5 5 LEU . 7168 1 6 6 ARG . 7168 1 7 7 ARG . 7168 1 8 8 ILE . 7168 1 9 9 ARG . 7168 1 10 10 PRO . 7168 1 11 11 LYS . 7168 1 12 12 LEU . 7168 1 13 13 LYS . 7168 1 14 14 TRP . 7168 1 15 15 ASP . 7168 1 16 16 ASN . 7168 1 17 17 GLN . 7168 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 7168 1 . GLY 2 2 7168 1 . GLY 3 3 7168 1 . PHE 4 4 7168 1 . LEU 5 5 7168 1 . ARG 6 6 7168 1 . ARG 7 7 7168 1 . ILE 8 8 7168 1 . ARG 9 9 7168 1 . PRO 10 10 7168 1 . LYS 11 11 7168 1 . LEU 12 12 7168 1 . LYS 13 13 7168 1 . TRP 14 14 7168 1 . ASP 15 15 7168 1 . ASN 16 16 7168 1 . GLN 17 17 7168 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 7168 _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 $Dynorphin_A . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7168 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 7168 _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 $Dynorphin_A . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7168 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7168 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; Size of Bicelles: q = 0.25 neutral bicelles ; _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 DynA . . . 1 $Dynorphin_A . . 1 . . mM . . . . 7168 1 2 DHPC/DMPC/DMPG . . . . . . . 250 . . mM . . . . 7168 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7168 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; Size of Bicelles: q = 0.25 charged bicelles ; _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 DynA . . . 1 $Dynorphin_A . . 1 . . mM . . . . 7168 2 2 DHPC/DMPC/DMPG . . . . . . . 250 . . mM . . . . 7168 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7168 _Sample.ID 3 _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 DynA . . . 1 $Dynorphin_A . . 1 . . mM . . . . 7168 3 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 7168 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7168 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.7 0.2 pH 7168 1 temperature 310 0 K 7168 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500 _NMR_spectrometer.Entry_ID 7168 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7168 _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_TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $500 . . . . . . . . . . . . . . . . 7168 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7168 _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 DMPC protons . . . . ppm 0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 7168 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 1 $sample_1 isotropic 7168 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 HD1 H 1 6.86 0.02 . 1 . . . . 1 TYR HD1 . 7168 1 2 . 1 1 1 1 TYR HD2 H 1 6.86 0.02 . 1 . . . . 1 TYR HD2 . 7168 1 3 . 1 1 1 1 TYR HE1 H 1 7.17 0.02 . 1 . . . . 1 TYR HE1 . 7168 1 4 . 1 1 1 1 TYR HE2 H 1 7.17 0.02 . 1 . . . . 1 TYR HE2 . 7168 1 5 . 1 1 2 2 GLY H H 1 8.76 0.02 . 1 . . . . 2 GLY H . 7168 1 6 . 1 1 2 2 GLY HA2 H 1 3.94 0.02 . 2 . . . . 2 GLY HA2 . 7168 1 7 . 1 1 3 3 GLY H H 1 8.22 0.02 . 1 . . . . 3 GLY H . 7168 1 8 . 1 1 3 3 GLY HA2 H 1 3.90 0.02 . 2 . . . . 3 GLY HA2 . 7168 1 9 . 1 1 3 3 GLY HA3 H 1 4.01 0.02 . 2 . . . . 3 GLY HA3 . 7168 1 10 . 1 1 4 4 PHE H H 1 8.38 0.02 . 1 . . . . 4 PHE H . 7168 1 11 . 1 1 4 4 PHE HA H 1 4.46 0.02 . 1 . . . . 4 PHE HA . 7168 1 12 . 1 1 4 4 PHE HB2 H 1 3.22 0.02 . 1 . . . . 4 PHE HB2 . 7168 1 13 . 1 1 4 4 PHE HB3 H 1 3.12 0.02 . 1 . . . . 4 PHE HB3 . 7168 1 14 . 1 1 4 4 PHE HD1 H 1 7.45 0.02 . 1 . . . . 4 PHE HD1 . 7168 1 15 . 1 1 4 4 PHE HD2 H 1 7.45 0.02 . 1 . . . . 4 PHE HD2 . 7168 1 16 . 1 1 4 4 PHE HE1 H 1 7.61 0.02 . 1 . . . . 4 PHE HE1 . 7168 1 17 . 1 1 4 4 PHE HE2 H 1 7.61 0.02 . 1 . . . . 4 PHE HE2 . 7168 1 18 . 1 1 5 5 LEU H H 1 8.14 0.02 . 1 . . . . 5 LEU H . 7168 1 19 . 1 1 5 5 LEU HA H 1 4.05 0.02 . 1 . . . . 5 LEU HA . 7168 1 20 . 1 1 5 5 LEU HB2 H 1 1.71 0.02 . 2 . . . . 5 LEU HB2 . 7168 1 21 . 1 1 5 5 LEU HG H 1 1.52 0.02 . 2 . . . . 5 LEU HG . 7168 1 22 . 1 1 5 5 LEU HD11 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 23 . 1 1 5 5 LEU HD12 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 24 . 1 1 5 5 LEU HD13 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 25 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 26 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 27 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 28 . 1 1 6 6 ARG H H 1 7.87 0.02 . 1 . . . . 6 ARG H . 7168 1 29 . 1 1 6 6 ARG HA H 1 4.34 0.02 . 1 . . . . 6 ARG HA . 7168 1 30 . 1 1 6 6 ARG HB2 H 1 1.90 0.02 . 1 . . . . 6 ARG HB2 . 7168 1 31 . 1 1 6 6 ARG HB3 H 1 1.82 0.02 . 1 . . . . 6 ARG HB3 . 7168 1 32 . 1 1 6 6 ARG HD3 H 1 3.20 0.02 . 2 . . . . 6 ARG HD3 . 7168 1 33 . 1 1 7 7 ARG H H 1 7.86 0.02 . 1 . . . . 7 ARG H . 7168 1 34 . 1 1 7 7 ARG HA H 1 4.26 0.02 . 1 . . . . 7 ARG HA . 7168 1 35 . 1 1 7 7 ARG HB2 H 1 1.82 0.02 . 2 . . . . 7 ARG HB2 . 7168 1 36 . 1 1 7 7 ARG HD3 H 1 3.20 0.02 . 2 . . . . 7 ARG HD3 . 7168 1 37 . 1 1 8 8 ILE H H 1 7.65 0.02 . 1 . . . . 8 ILE H . 7168 1 38 . 1 1 8 8 ILE HA H 1 4.18 0.02 . 1 . . . . 8 ILE HA . 7168 1 39 . 1 1 8 8 ILE HB H 1 1.88 0.02 . 1 . . . . 8 ILE HB . 7168 1 40 . 1 1 8 8 ILE HG12 H 1 1.49 0.02 . 1 . . . . 8 ILE HG12 . 7168 1 41 . 1 1 8 8 ILE HG13 H 1 1.21 0.02 . 1 . . . . 8 ILE HG13 . 7168 1 42 . 1 1 8 8 ILE HG21 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 43 . 1 1 8 8 ILE HG22 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 44 . 1 1 8 8 ILE HG23 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 45 . 1 1 9 9 ARG H H 1 7.95 0.02 . 1 . . . . 9 ARG H . 7168 1 46 . 1 1 9 9 ARG HA H 1 4.49 0.02 . 1 . . . . 9 ARG HA . 7168 1 47 . 1 1 9 9 ARG HB2 H 1 1.90 0.02 . 1 . . . . 9 ARG HB2 . 7168 1 48 . 1 1 9 9 ARG HB3 H 1 1.81 0.02 . 1 . . . . 9 ARG HB3 . 7168 1 49 . 1 1 9 9 ARG HG2 H 1 1.69 0.02 . 2 . . . . 9 ARG HG2 . 7168 1 50 . 1 1 9 9 ARG HD2 H 1 3.20 0.02 . 2 . . . . 9 ARG HD2 . 7168 1 51 . 1 1 11 11 LYS H H 1 7.94 0.02 . 1 . . . . 11 LYS H . 7168 1 52 . 1 1 11 11 LYS HA H 1 4.30 0.02 . 1 . . . . 11 LYS HA . 7168 1 53 . 1 1 11 11 LYS HB2 H 1 1.80 0.02 . 1 . . . . 11 LYS HB2 . 7168 1 54 . 1 1 11 11 LYS HB3 H 1 1.69 0.02 . 4 . . . . 11 LYS HB3 . 7168 1 55 . 1 1 11 11 LYS HG2 H 1 1.37 0.02 . 2 . . . . 11 LYS HG2 . 7168 1 56 . 1 1 11 11 LYS HD2 H 1 1.65 0.02 . 4 . . . . 11 LYS HD2 . 7168 1 57 . 1 1 11 11 LYS HE2 H 1 3.21 0.02 . 2 . . . . 11 LYS HE2 . 7168 1 58 . 1 1 11 11 LYS HZ1 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 59 . 1 1 11 11 LYS HZ2 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 60 . 1 1 11 11 LYS HZ3 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 61 . 1 1 12 12 LEU H H 1 8.12 0.02 . 1 . . . . 12 LEU H . 7168 1 62 . 1 1 12 12 LEU HA H 1 4.29 0.02 . 1 . . . . 12 LEU HA . 7168 1 63 . 1 1 12 12 LEU HB2 H 1 1.78 0.02 . 2 . . . . 12 LEU HB2 . 7168 1 64 . 1 1 12 12 LEU HB3 H 1 1.68 0.02 . 2 . . . . 12 LEU HB3 . 7168 1 65 . 1 1 12 12 LEU HG H 1 1.40 0.02 . 4 . . . . 12 LEU HG . 7168 1 66 . 1 1 12 12 LEU HD11 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 67 . 1 1 12 12 LEU HD12 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 68 . 1 1 12 12 LEU HD13 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 69 . 1 1 12 12 LEU HD21 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 70 . 1 1 12 12 LEU HD22 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 71 . 1 1 12 12 LEU HD23 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 72 . 1 1 13 13 LYS H H 1 7.86 0.02 . 1 . . . . 13 LYS H . 7168 1 73 . 1 1 13 13 LYS HA H 1 4.15 0.02 . 1 . . . . 13 LYS HA . 7168 1 74 . 1 1 13 13 LYS HB2 H 1 1.86 0.02 . 1 . . . . 13 LYS HB2 . 7168 1 75 . 1 1 13 13 LYS HB3 H 1 1.78 0.02 . 1 . . . . 13 LYS HB3 . 7168 1 76 . 1 1 13 13 LYS HG2 H 1 1.33 0.02 . 2 . . . . 13 LYS HG2 . 7168 1 77 . 1 1 13 13 LYS HG3 H 1 1.45 0.02 . 2 . . . . 13 LYS HG3 . 7168 1 78 . 1 1 13 13 LYS HD2 H 1 1.68 0.02 . 2 . . . . 13 LYS HD2 . 7168 1 79 . 1 1 13 13 LYS HE2 H 1 3.21 0.02 . 2 . . . . 13 LYS HE2 . 7168 1 80 . 1 1 13 13 LYS HZ1 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 81 . 1 1 13 13 LYS HZ2 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 82 . 1 1 13 13 LYS HZ3 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 83 . 1 1 14 14 TRP H H 1 8.09 0.02 . 1 . . . . 14 TRP H . 7168 1 84 . 1 1 14 14 TRP HA H 1 4.37 0.02 . 1 . . . . 14 TRP HA . 7168 1 85 . 1 1 14 14 TRP HB2 H 1 3.33 0.02 . 1 . . . . 14 TRP HB2 . 7168 1 86 . 1 1 14 14 TRP HB3 H 1 3.18 0.02 . 1 . . . . 14 TRP HB3 . 7168 1 87 . 1 1 14 14 TRP HD1 H 1 7.23 0.02 . 4 . . . . 14 TRP HD1 . 7168 1 88 . 1 1 14 14 TRP HE1 H 1 10.26 0.02 . 1 . . . . 14 TRP HE1 . 7168 1 89 . 1 1 14 14 TRP HZ2 H 1 7.35 0.02 . 4 . . . . 14 TRP HZ2 . 7168 1 90 . 1 1 14 14 TRP HZ3 H 1 7.10 0.02 . 4 . . . . 14 TRP HZ3 . 7168 1 91 . 1 1 14 14 TRP HH2 H 1 7.29 0.02 . 4 . . . . 14 TRP HH2 . 7168 1 92 . 1 1 15 15 ASP H H 1 8.15 0.02 . 1 . . . . 15 ASP H . 7168 1 93 . 1 1 15 15 ASP HA H 1 4.62 0.02 . 1 . . . . 15 ASP HA . 7168 1 94 . 1 1 15 15 ASP HB2 H 1 2.66 0.02 . 1 . . . . 15 ASP HB2 . 7168 1 95 . 1 1 15 15 ASP HB3 H 1 2.77 0.02 . 1 . . . . 15 ASP HB3 . 7168 1 96 . 1 1 16 16 ASN H H 1 8.28 0.02 . 1 . . . . 16 ASN H . 7168 1 97 . 1 1 16 16 ASN HA H 1 4.70 0.02 . 1 . . . . 16 ASN HA . 7168 1 98 . 1 1 16 16 ASN HB2 H 1 2.83 0.02 . 1 . . . . 16 ASN HB2 . 7168 1 99 . 1 1 16 16 ASN HB3 H 1 2.70 0.02 . 1 . . . . 16 ASN HB3 . 7168 1 100 . 1 1 17 17 GLN H H 1 7.86 0.02 . 1 . . . . 17 GLN H . 7168 1 101 . 1 1 17 17 GLN HA H 1 4.15 0.02 . 1 . . . . 17 GLN HA . 7168 1 102 . 1 1 17 17 GLN HB2 H 1 2.11 0.02 . 1 . . . . 17 GLN HB2 . 7168 1 103 . 1 1 17 17 GLN HB3 H 1 1.94 0.02 . 1 . . . . 17 GLN HB3 . 7168 1 104 . 1 1 17 17 GLN HG2 H 1 2.29 0.02 . 2 . . . . 17 GLN HG2 . 7168 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 2 $sample_2 isotropic 7168 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 8.44 0.02 . 1 . . . . 2 GLY HN . 7168 2 2 . 1 1 2 2 GLY HA2 H 1 3.91 0.02 . 2 . . . . 2 GLY HA2 . 7168 2 3 . 1 1 2 2 GLY HA3 H 1 4.03 0.02 . 2 . . . . 2 GLY HA3 . 7168 2 4 . 1 1 3 3 GLY H H 1 8.27 0.02 . 1 . . . . 3 GLY HN . 7168 2 5 . 1 1 3 3 GLY HA2 H 1 3.92 0.02 . 2 . . . . 3 GLY HA2 . 7168 2 6 . 1 1 3 3 GLY HA3 H 1 4.01 0.02 . 2 . . . . 3 GLY HA3 . 7168 2 7 . 1 1 4 4 PHE H H 1 8.42 0.02 . 1 . . . . 4 PHE HN . 7168 2 8 . 1 1 4 4 PHE HA H 1 4.43 0.02 . 1 . . . . 4 PHE HA . 7168 2 9 . 1 1 5 5 LEU H H 1 8.19 0.02 . 1 . . . . 5 LEU HN . 7168 2 10 . 1 1 5 5 LEU HA H 1 4.01 0.02 . 1 . . . . 5 LEU HA . 7168 2 11 . 1 1 6 6 ARG H H 1 7.84 0.02 . 1 . . . . 6 ARG HN . 7168 2 12 . 1 1 6 6 ARG HA H 1 4.33 0.02 . 1 . . . . 6 ARG HA . 7168 2 13 . 1 1 7 7 ARG H H 1 7.82 0.02 . 1 . . . . 7 ARG HN . 7168 2 14 . 1 1 7 7 ARG HA H 1 4.25 0.02 . 1 . . . . 7 ARG HA . 7168 2 15 . 1 1 8 8 ILE H H 1 7.6 0.02 . 1 . . . . 8 ILE HN . 7168 2 16 . 1 1 8 8 ILE HA H 1 4.17 0.02 . 1 . . . . 8 ILE HA . 7168 2 17 . 1 1 9 9 ARG H H 1 7.91 0.02 . 1 . . . . 9 ARG HN . 7168 2 18 . 1 1 9 9 ARG HA H 1 4.45 0.02 . 1 . . . . 9 ARG HA . 7168 2 19 . 1 1 11 11 LYS H H 1 7.9 0.02 . 1 . . . . 11 LYS HN . 7168 2 20 . 1 1 11 11 LYS HA H 1 4.32 0.02 . 1 . . . . 11 LYS HA . 7168 2 21 . 1 1 12 12 LEU H H 1 8.08 0.02 . 1 . . . . 12 LEU HN . 7168 2 22 . 1 1 12 12 LEU HA H 1 4.32 0.02 . 1 . . . . 12 LEU HA . 7168 2 23 . 1 1 13 13 LYS H H 1 7.82 0.02 . 1 . . . . 13 LYS HN . 7168 2 24 . 1 1 13 13 LYS HA H 1 4.13 0.02 . 1 . . . . 13 LYS HA . 7168 2 25 . 1 1 14 14 TRP H H 1 8.11 0.02 . 1 . . . . 14 TRP HN . 7168 2 26 . 1 1 14 14 TRP HA H 1 4.73 0.02 . 1 . . . . 14 TRP HA . 7168 2 27 . 1 1 15 15 ASP H H 1 8.17 0.02 . 1 . . . . 15 ASP HN . 7168 2 28 . 1 1 15 15 ASP HA H 1 4.63 0.02 . 1 . . . . 15 ASP HA . 7168 2 29 . 1 1 16 16 ASN H H 1 8.27 0.02 . 1 . . . . 16 ASN HN . 7168 2 30 . 1 1 16 16 ASN HA H 1 4.67 0.02 . 1 . . . . 16 ASN HA . 7168 2 31 . 1 1 17 17 GLN H H 1 7.87 0.02 . 1 . . . . 17 GLN HN . 7168 2 32 . 1 1 17 17 GLN HA H 1 4.15 0.02 . 1 . . . . 17 GLN HA . 7168 2 stop_ save_ save_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 3 $sample_3 isotropic 7168 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLY H H 1 7.94 0.02 . 1 . . . . 3 GLY H . 7168 3 2 . 1 1 3 3 GLY HA2 H 1 3.87 0.02 . . . . . . 3 GLY HA2 . 7168 3 3 . 1 1 4 4 PHE H H 1 8.05 0.02 . . . . . . 4 PHE H . 7168 3 4 . 1 1 4 4 PHE HA H 1 4.60 0.02 . . . . . . 4 PHE HA . 7168 3 5 . 1 1 4 4 PHE HB2 H 1 3.11 0.02 . . . . . . 4 PHE HB2 . 7168 3 6 . 1 1 4 4 PHE HB3 H 1 3.02 0.02 . . . . . . 4 PHE HB3 . 7168 3 7 . 1 1 5 5 LEU H H 1 8.15 0.02 . . . . . . 5 LEU H . 7168 3 8 . 1 1 5 5 LEU HA H 1 4.27 0.02 . . . . . . 5 LEU HA . 7168 3 9 . 1 1 5 5 LEU HB2 H 1 1.53 0.02 . . . . . . 5 LEU HB2 . 7168 3 10 . 1 1 5 5 LEU HB3 H 1 1.43 0.02 . . . . . . 5 LEU HB3 . 7168 3 11 . 1 1 5 5 LEU HD11 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 12 . 1 1 5 5 LEU HD12 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 13 . 1 1 5 5 LEU HD13 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 14 . 1 1 5 5 LEU HD21 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 15 . 1 1 5 5 LEU HD22 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 16 . 1 1 5 5 LEU HD23 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 17 . 1 1 6 6 ARG H H 1 8.25 0.02 . . . . . . 6 ARG H . 7168 3 18 . 1 1 6 6 ARG HA H 1 4.33 0.02 . . . . . . 6 ARG HA . 7168 3 19 . 1 1 6 6 ARG HB2 H 1 1.80 0.02 . . . . . . 6 ARG HB2 . 7168 3 20 . 1 1 6 6 ARG HB3 H 1 1.74 0.02 . . . . . . 6 ARG HB3 . 7168 3 21 . 1 1 6 6 ARG HG2 H 1 1.62 0.02 . . . . . . 6 ARG HG2 . 7168 3 22 . 1 1 6 6 ARG HG3 H 1 1.56 0.02 . . . . . . 6 ARG HG3 . 7168 3 23 . 1 1 6 6 ARG HD3 H 1 3.16 0.02 . . . . . . 6 ARG HD3 . 7168 3 24 . 1 1 7 7 ARG H H 1 7.86 0.02 . . . . . . 7 ARG H . 7168 3 25 . 1 1 7 7 ARG HA H 1 4.35 0.02 . . . . . . 7 ARG HA . 7168 3 26 . 1 1 7 7 ARG HB2 H 1 1.53 0.02 . . . . . . 7 ARG HB2 . 7168 3 27 . 1 1 8 8 ILE H H 1 8.15 0.02 . . . . . . 8 ILE H . 7168 3 28 . 1 1 8 8 ILE HA H 1 4.16 0.02 . . . . . . 8 ILE HA . 7168 3 29 . 1 1 8 8 ILE HB H 1 1.81 0.02 . . . . . . 8 ILE HB . 7168 3 30 . 1 1 8 8 ILE HG12 H 1 1.16 0.02 . . . . . . 8 ILE HG12 . 7168 3 31 . 1 1 8 8 ILE HG13 H 1 0.90 0.02 . . . . . . 8 ILE HG13 . 7168 3 32 . 1 1 8 8 ILE HG21 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 33 . 1 1 8 8 ILE HG22 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 34 . 1 1 8 8 ILE HG23 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 35 . 1 1 8 8 ILE HD11 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 36 . 1 1 8 8 ILE HD12 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 37 . 1 1 8 8 ILE HD13 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 38 . 1 1 9 9 ARG H H 1 8.35 0.02 . . . . . . 9 ARG H . 7168 3 39 . 1 1 9 9 ARG HA H 1 4.62 0.02 . . . . . . 9 ARG HA . 7168 3 40 . 1 1 9 9 ARG HB2 H 1 1.82 0.02 . . . . . . 9 ARG HB2 . 7168 3 41 . 1 1 9 9 ARG HB3 H 1 1.73 0.02 . . . . . . 9 ARG HB3 . 7168 3 42 . 1 1 9 9 ARG HG2 H 1 1.63 0.02 . . . . . . 9 ARG HG2 . 7168 3 43 . 1 1 9 9 ARG HD2 H 1 3.17 0.02 . . . . . . 9 ARG HD2 . 7168 3 44 . 1 1 10 10 PRO HA H 1 4.39 0.02 . . . . . . 10 PRO HA . 7168 3 45 . 1 1 10 10 PRO HB2 H 1 1.99 0.02 . . . . . . 10 PRO HB2 . 7168 3 46 . 1 1 10 10 PRO HD2 H 1 3.80 0.02 . . . . . . 10 PRO HD2 . 7168 3 47 . 1 1 10 10 PRO HD3 H 1 3.62 0.02 . . . . . . 10 PRO HD3 . 7168 3 48 . 1 1 11 11 LYS H H 1 8.29 0.02 . . . . . . 11 LYS H . 7168 3 49 . 1 1 11 11 LYS HA H 1 4.23 0.02 . . . . . . 11 LYS HA . 7168 3 50 . 1 1 11 11 LYS HB2 H 1 1.71 0.02 . . . . . . 11 LYS HB2 . 7168 3 51 . 1 1 11 11 LYS HB3 H 1 1.65 0.02 . . . . . . 11 LYS HB3 . 7168 3 52 . 1 1 11 11 LYS HG2 H 1 1.43 0.02 . . . . . . 11 LYS HG2 . 7168 3 53 . 1 1 11 11 LYS HG3 H 1 1.37 0.02 . . . . . . 11 LYS HG3 . 7168 3 54 . 1 1 11 11 LYS HD2 H 1 1.77 0.02 . . . . . . 11 LYS HD2 . 7168 3 55 . 1 1 12 12 LEU H H 1 8.18 0.02 . . . . . . 12 LEU H . 7168 3 56 . 1 1 12 12 LEU HA H 1 4.30 0.02 . . . . . . 12 LEU HA . 7168 3 57 . 1 1 12 12 LEU HB2 H 1 1.55 0.02 . . . . . . 12 LEU HB2 . 7168 3 58 . 1 1 12 12 LEU HB3 H 1 1.38 0.02 . . . . . . 12 LEU HB3 . 7168 3 59 . 1 1 12 12 LEU HD11 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 60 . 1 1 12 12 LEU HD12 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 61 . 1 1 12 12 LEU HD13 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 62 . 1 1 12 12 LEU HD21 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 63 . 1 1 12 12 LEU HD22 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 64 . 1 1 12 12 LEU HD23 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 65 . 1 1 13 13 LYS H H 1 8.09 0.02 . . . . . . 13 LYS H . 7168 3 66 . 1 1 13 13 LYS HA H 1 4.20 0.02 . . . . . . 13 LYS HA . 7168 3 67 . 1 1 13 13 LYS HB2 H 1 1.65 0.02 . . . . . . 13 LYS HB2 . 7168 3 68 . 1 1 13 13 LYS HG2 H 1 1.29 0.02 . . . . . . 13 LYS HG2 . 7168 3 69 . 1 1 13 13 LYS HG3 H 1 1.22 0.02 . . . . . . 13 LYS HG3 . 7168 3 70 . 1 1 13 13 LYS HD2 H 1 1.65 0.02 . . . . . . 13 LYS HD2 . 7168 3 71 . 1 1 13 13 LYS HD3 H 1 1.48 0.02 . . . . . . 13 LYS HD3 . 7168 3 72 . 1 1 13 13 LYS HE2 H 1 2.91 0.02 . . . . . . 13 LYS HE2 . 7168 3 73 . 1 1 14 14 TRP H H 1 7.96 0.02 . . . . . . 14 TRP H . 7168 3 74 . 1 1 14 14 TRP HA H 1 4.67 0.02 . . . . . . 14 TRP HA . 7168 3 75 . 1 1 14 14 TRP HB2 H 1 3.34 0.02 . . . . . . 14 TRP HB2 . 7168 3 76 . 1 1 14 14 TRP HB3 H 1 3.24 0.02 . . . . . . 14 TRP HB3 . 7168 3 77 . 1 1 15 15 ASP H H 1 8.06 0.02 . . . . . . 15 ASP H . 7168 3 78 . 1 1 15 15 ASP HA H 1 4.57 0.02 . . . . . . 15 ASP HA . 7168 3 79 . 1 1 15 15 ASP HB2 H 1 2.54 0.02 . . . . . . 15 ASP HB2 . 7168 3 80 . 1 1 16 16 ASN H H 1 8.15 0.02 . . . . . . 16 ASN H . 7168 3 81 . 1 1 16 16 ASN HA H 1 4.62 0.02 . . . . . . 16 ASN HA . 7168 3 82 . 1 1 16 16 ASN HB2 H 1 2.80 0.02 . . . . . . 16 ASN HB2 . 7168 3 83 . 1 1 16 16 ASN HB3 H 1 2.71 0.02 . . . . . . 16 ASN HB3 . 7168 3 84 . 1 1 17 17 GLN H H 1 7.86 0.02 . . . . . . 17 GLN H . 7168 3 85 . 1 1 17 17 GLN HA H 1 4.21 0.02 . . . . . . 17 GLN HA . 7168 3 86 . 1 1 17 17 GLN HB2 H 1 2.08 0.02 . . . . . . 17 GLN HB2 . 7168 3 87 . 1 1 17 17 GLN HB3 H 1 1.92 0.02 . . . . . . 17 GLN HB3 . 7168 3 88 . 1 1 17 17 GLN HG2 H 1 2.26 0.02 . . . . . . 17 GLN HG2 . 7168 3 89 . 1 1 17 17 GLN HG3 H 1 2.13 0.02 . . . . . . 17 GLN HG3 . 7168 3 stop_ save_